CID 176726090

C12H11BNO5 — CID 176726090

IUPAC—
SMILESO=C(O)C(=O)N[C@H]([B]O)Cc1coc2ccccc12
InChIInChI=1S/C12H11BNO5/c15-11(12(16)17)14-10(13-18)5-7-6-19-9-4-2-1-3-8(7)9/h1-4,6,10,18H,5H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyQCKFKOJHMGJBSC-JTQLQIEISA-N
MW260.03 g/mol
LogP0.11
Rot. Bonds4

About CID 176726090

CID 176726090 (PubChem CID 176726090) has the molecular formula C12H11BNO5 and a molecular weight of 260.03 g/mol.

Molecular Properties

Compound NameCID 176726090
PubChem CID176726090
Molecular FormulaC12H11BNO5
Molecular Weight260.03 g/mol
Exact Mass260.07
IUPAC Name—
SMILESO=C(O)C(=O)N[C@H]([B]O)Cc1coc2ccccc12
InChIInChI=1S/C12H11BNO5/c15-11(12(16)17)14-10(13-18)5-7-6-19-9-4-2-1-3-8(7)9/h1-4,6,10,18H,5H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyQCKFKOJHMGJBSC-JTQLQIEISA-N
XLogP0.11
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.03
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 176726090 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

(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
2-(aminomethyl)-3-(1-benzofuran-3-yl)propan-1-ol
CID 80702163
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
1-amino-3-(1-benzofuran-3-yl)propan-2-ol
CID 116859204
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
CID 115185994

Frequently Asked Questions

What is the IUPAC name of CID 176726090?
The IUPAC name of CID 176726090 (CID 176726090) is not available.
What is the SMILES notation for CID 176726090?
The canonical SMILES for CID 176726090 is O=C(O)C(=O)N[C@H]([B]O)Cc1coc2ccccc12.
What is the InChIKey of CID 176726090?
The InChIKey is QCKFKOJHMGJBSC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11BNO5/c15-11(12(16)17)14-10(13-18)5-7-6-19-9-4-2-1-3-8(7)9/h1-4,6,10,18H,5H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of CID 176726090?
CID 176726090 has a molecular weight of 260.03 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176726090 is sourced from PubChem (CID 176726090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).