Molecule

ID:64160

General Information
Structure
MolImage
Molecular Formula
C₈H₈BClO₂
Molecular Mass
182.41192
Exact Mass
182.03058758
Charge
0
InChI
InChI=1S/C8H8BClO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5+
InChIKey
HWSDRAPTZRYXHN-AATRIKPKSA-N
Canonic Smiles
OB(/C=C/c1ccc(cc1)Cl)O
Isomeric Smiles
B(/C=C/c1ccc(Cl)cc1)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8931794
LogD (pH = 7.4)
2.8915632
Log P
2.8932
Molar Refractivity
45.1848
Polarizability
18.9263
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
9.820618
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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