Molecule

ID:32681

General Information
Structure
MolImage
Molecular Formula
C₇H₅BClNO₂
Molecular Mass
181.3841
Exact Mass
181.01018649
Charge
0
InChI
InChI=1S/C7H5BClNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
InChIKey
YNZXUVCJPQNYHR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)B(O)O)Cl
Isomeric Smiles
c1(c(ccc(c1)C#N)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.281109
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9720856
LogD (pH = 7.4)
1.9194145
Log P
1.9728
Molar Refractivity
41.1299
Polarizability
17.27747
Polar Surface Area
64.25
Rotatable Bonds
1
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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