Molecule

ID:64296

General Information
Structure
MolImage
Molecular Formula
C₉H₇BClNO₂
Molecular Mass
207.42138
Exact Mass
207.02583655
Charge
0
InChI
InChI=1S/C9H7BClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
InChIKey
JAQXYUOPSOXQCG-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2ccccc2nc1Cl)O
Isomeric Smiles
c1(c(nc2c(c1)cccc2)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.145671
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6169238
LogD (pH = 7.4)
2.5464947
Log P
2.6179
Molar Refractivity
50.3909
Polarizability
22.084843
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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