Molecule

ID:76560

General Information
Structure
Molecular Formula
C₉H₆N₂O₃
Molecular Mass
190.15554
Exact Mass
190.03784206
Charge
0
InChI
InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
InChIKey
BVBQGQLGXJDKLZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(O)c2c(c1)cccn2
Isomeric Smiles
[N+](=O)(c1cc2cccnc2c(c1)O)[O-]
Calculated Properties
JChem
Acid pKa
7.7983465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7441155
LogD (pH = 7.4)
1.6170924
Log P
1.7673193
Molar Refractivity
49.2849
Polarizability
19.414843
Polar Surface Area
78.94
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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