CID 158721103

C18H17B7NO4 — CID 158721103

IUPAC—
SMILESCOc1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)CO)cc1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C18H17NO4.B7/c1-23-15-6-7-16-14(8-15)9-18(22)19(16)10-12-2-4-13(5-3-12)17(21)11-20;1-5-7(4)6(2)3/h2-8,20H,9-11H2,1H3;
InChIKeyQMZRPFAIWONPAJ-UHFFFAOYSA-N
MW387.02 g/mol
LogP-0.71
Rot. Bonds7

About CID 158721103

CID 158721103 (PubChem CID 158721103) has the molecular formula C18H17B7NO4 and a molecular weight of 387.02 g/mol.

Molecular Properties

Compound NameCID 158721103
PubChem CID158721103
Molecular FormulaC18H17B7NO4
Molecular Weight387.02 g/mol
Exact Mass388.18
IUPAC Name—
SMILESCOc1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)CO)cc1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C18H17NO4.B7/c1-23-15-6-7-16-14(8-15)9-18(22)19(16)10-12-2-4-13(5-3-12)17(21)11-20;1-5-7(4)6(2)3/h2-8,20H,9-11H2,1H3;
InChIKeyQMZRPFAIWONPAJ-UHFFFAOYSA-N
XLogP-0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.02
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158721103?
The IUPAC name of CID 158721103 (CID 158721103) is not available.
What is the SMILES notation for CID 158721103?
The canonical SMILES for CID 158721103 is COc1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)CO)cc1.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 158721103?
The InChIKey is QMZRPFAIWONPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.B7/c1-23-15-6-7-16-14(8-15)9-18(22)19(16)10-12-2-4-13(5-3-12)17(21)11-20;1-5-7(4)6(2)3/h2-8,20H,9-11H2,1H3;.
What are the key properties of CID 158721103?
CID 158721103 has a molecular weight of 387.02 g/mol, XLogP of -0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158721103 is sourced from PubChem (CID 158721103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).