Molecule

ID:32687

General Information
Structure
MolImage
Molecular Formula
C₆H₅BClNO₄
Molecular Mass
201.3722
Exact Mass
201.00001573
Charge
0
InChI
InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey
KNFHCUNPMBSLRK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1Cl)[N+](=O)[O-])O
Isomeric Smiles
c1(ccc(c(c1)B(O)O)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.067772
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.110233
LogD (pH = 7.4)
2.0272436
Log P
2.1114
Molar Refractivity
41.7288
Polarizability
17.438398
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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