Molecule

ID:32848

General Information
Structure
MolImage
Molecular Formula
C₇H₅BN₂O₄
Molecular Mass
191.9366
Exact Mass
192.03423705
Charge
0
InChI
InChI=1S/C7H5BN2O4/c9-4-5-1-2-6(8(11)12)7(3-5)10(13)14/h1-3,11-12H
InChIKey
YDIOTBNYNPBRFF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)[N+](=O)[O-])B(O)O
Isomeric Smiles
c1(c(cc(cc1)C#N)[N+](=O)[O-])B(O)O
Calculated Properties
JChem
Acid pKa
7.7443614
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4059463
LogD (pH = 7.4)
1.2467492
Log P
1.4084
Molar Refractivity
42.6456
Polarizability
17.334225
Polar Surface Area
107.39
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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