acetic acid;benzo[a]anthracene-1,2-diol

C22H20O6 — CID 57354146

IUPACacetic acid;benzo[a]anthracene-1,2-diol
SMILESCC(=O)O.CC(=O)O.Oc1ccc2ccc3cc4ccccc4cc3c2c1O
InChIInChI=1S/C18H12O2.2C2H4O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20;2*1-2(3)4/h1-10,19-20H;2*1H3,(H,3,4)
InChIKeyZURVENGENAPYFI-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.74
Rot. Bonds

About acetic acid;benzo[a]anthracene-1,2-diol

acetic acid;benzo[a]anthracene-1,2-diol (PubChem CID 57354146) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is acetic acid;benzo[a]anthracene-1,2-diol.

Molecular Properties

Compound Nameacetic acid;benzo[a]anthracene-1,2-diol
PubChem CID57354146
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Nameacetic acid;benzo[a]anthracene-1,2-diol
SMILESCC(=O)O.CC(=O)O.Oc1ccc2ccc3cc4ccccc4cc3c2c1O
InChIInChI=1S/C18H12O2.2C2H4O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20;2*1-2(3)4/h1-10,19-20H;2*1H3,(H,3,4)
InChIKeyZURVENGENAPYFI-UHFFFAOYSA-N
XLogP4.74
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze acetic acid;benzo[a]anthracene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89262500
CID 89262500
azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
2-bromobenzo[a]anthracen-1-ol
CID 88522900
chrysene-3,4-diol
CID 23622151
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
anthracene-1,2,10-triol
CID 11342
acetic acid;chrysene
CID 175201446
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
acetic acid;1,8-dimethylnaphthalen-2-ol
CID 71380004
acetic acid;perylene
CID 175230474
heptacen-1-ol
CID 150633624

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzo[a]anthracene-1,2-diol?
The IUPAC name of acetic acid;benzo[a]anthracene-1,2-diol (CID 57354146) is acetic acid;benzo[a]anthracene-1,2-diol.
What is the SMILES notation for acetic acid;benzo[a]anthracene-1,2-diol?
The canonical SMILES for acetic acid;benzo[a]anthracene-1,2-diol is CC(=O)O.CC(=O)O.Oc1ccc2ccc3cc4ccccc4cc3c2c1O.
What is the InChIKey of acetic acid;benzo[a]anthracene-1,2-diol?
The InChIKey is ZURVENGENAPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2.2C2H4O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20;2*1-2(3)4/h1-10,19-20H;2*1H3,(H,3,4).
What are the key properties of acetic acid;benzo[a]anthracene-1,2-diol?
acetic acid;benzo[a]anthracene-1,2-diol has a molecular weight of 380.40 g/mol, XLogP of 4.74, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzo[a]anthracene-1,2-diol is sourced from PubChem (CID 57354146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).