Molecule

ID:75469

General Information
Structure
Molecular Formula
C₁₃H₁₁BClNO₃
Molecular Mass
275.49534
Exact Mass
275.0520513
Charge
0
InChI
InChI=1S/C13H11BClNO3/c15-11-4-6-12(7-5-11)16-13(17)9-2-1-3-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
KBHSCCBYOWTUJD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)Nc1ccc(cc1)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.598694
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.213356
LogD (pH = 7.4)
3.18719
Log P
3.2137
Molar Refractivity
70.9418
Polarizability
28.013174
Polar Surface Area
69.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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