Molecule

ID:32692

General Information
Structure
MolImage
Molecular Formula
C₅H₅BClNO₂
Molecular Mass
157.3627
Exact Mass
157.01018649
Charge
0
InChI
InChI=1S/C5H5BClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
InChIKey
VRDAOVQZVXYRNH-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccnc1Cl)O
Isomeric Smiles
c1(c(cccn1)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.074363
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2154486
LogD (pH = 7.4)
1.133597
Log P
1.2166
Molar Refractivity
34.3127
Polarizability
14.629703
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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