Molecule

ID:88148

General Information
Structure
MolImage
Molecular Formula
C₄H₄BClN₂O₂
Molecular Mass
158.35076
Exact Mass
158.00543546
Charge
0
InChI
InChI=1S/C4H4BClN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2,9-10H
InChIKey
ZJAIXYVFBKIGPS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ncc(nc1)Cl)O
Isomeric Smiles
B(c1cnc(cn1)Cl)(O)O
Calculated Properties
JChem
Acid pKa
7.7007327
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6005877
LogD (pH = 7.4)
0.42765522
Log P
0.6033
Molar Refractivity
32.4693
Polarizability
13.817878
Polar Surface Area
66.24
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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