CID 163423964

C14H15BNO6P — CID 163423964

IUPAC—
SMILES[B][C@H]1C=C(OP(=O)(OCCC#N)Oc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C14H15BNO6P/c15-14-9-12(13(10-17)20-14)22-23(18,19-8-4-7-16)21-11-5-2-1-3-6-11/h1-3,5-6,9,13-14,17H,4,8,10H2/t13-,14-,23?/m1/s1
InChIKeyWSVWYVOFZVKTDA-JVAIGGLHSA-N
MW335.06 g/mol
LogP1.89
Rot. Bonds8

About CID 163423964

CID 163423964 (PubChem CID 163423964) has the molecular formula C14H15BNO6P and a molecular weight of 335.06 g/mol.

Molecular Properties

Compound NameCID 163423964
PubChem CID163423964
Molecular FormulaC14H15BNO6P
Molecular Weight335.06 g/mol
Exact Mass335.07
IUPAC Name—
SMILES[B][C@H]1C=C(OP(=O)(OCCC#N)Oc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C14H15BNO6P/c15-14-9-12(13(10-17)20-14)22-23(18,19-8-4-7-16)21-11-5-2-1-3-6-11/h1-3,5-6,9,13-14,17H,4,8,10H2/t13-,14-,23?/m1/s1
InChIKeyWSVWYVOFZVKTDA-JVAIGGLHSA-N
XLogP1.89
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.06
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163423964?
The IUPAC name of CID 163423964 (CID 163423964) is not available.
What is the SMILES notation for CID 163423964?
The canonical SMILES for CID 163423964 is [B][C@H]1C=C(OP(=O)(OCCC#N)Oc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of CID 163423964?
The InChIKey is WSVWYVOFZVKTDA-JVAIGGLHSA-N. The full InChI is InChI=1S/C14H15BNO6P/c15-14-9-12(13(10-17)20-14)22-23(18,19-8-4-7-16)21-11-5-2-1-3-6-11/h1-3,5-6,9,13-14,17H,4,8,10H2/t13-,14-,23?/m1/s1.
What are the key properties of CID 163423964?
CID 163423964 has a molecular weight of 335.06 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163423964 is sourced from PubChem (CID 163423964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).