Molecule

ID:92683

General Information
Structure
MolImage
Molecular Formula
C₇H₅BClNO₂
Molecular Mass
181.3841
Exact Mass
181.01018649
Charge
0
InChI
InChI=1S/C7H5BClNO2/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,11-12H
InChIKey
PRPLADNLEYNYFZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Cl)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)Cl)C#N)(O)O
Calculated Properties
JChem
Acid pKa
8.628481
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9724787
LogD (pH = 7.4)
1.9479988
Log P
1.9728
Molar Refractivity
41.1299
Polarizability
17.29032
Polar Surface Area
64.25
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
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Molecule Details
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References
Bioactivity
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