Molecule

ID:32846

General Information
Structure
MolImage
Molecular Formula
C₆H₅BClNO₄
Molecular Mass
201.3722
Exact Mass
201.00001573
Charge
0
InChI
InChI=1S/C6H5BClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
InChIKey
LQCCRPUZTXKDGB-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)[N+](=O)[O-])Cl)O
Isomeric Smiles
c1(cc(c(cc1)Cl)[N+](=O)[O-])B(O)O
Calculated Properties
JChem
Acid pKa
8.415885
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.110876
LogD (pH = 7.4)
2.071633
Log P
2.1114
Molar Refractivity
41.7288
Polarizability
17.461338
Polar Surface Area
83.6
Rotatable Bonds
2
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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