Molecule

ID:74653

General Information
Structure
Molecular Formula
C₆H₈BClN₂O₄
Molecular Mass
218.40272
Exact Mass
218.02656483
Charge
0
InChI
InChI=1S/C6H7BN2O4.ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;/h1-3,10-11H,8H2;1H
InChIKey
QRMMGONMBRVVKK-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1)[N+](=O)[O-])B(O)O.Cl
Isomeric Smiles
Cl.B(c1cc(cc(c1)[N+](=O)[O-])N)(O)O
Calculated Properties
JChem
Acid pKa
8.419419
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.80967575
LogD (pH = 7.4)
0.7707415
Log P
0.8102
Molar Refractivity
41.6244
Polarizability
16.635344
Polar Surface Area
109.62
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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