Molecule

ID:74807

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c11-8-4-5-3-6(10(12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,11)
InChIKey
JQCGHRDKVZPCRO-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
N1C(=O)Cc2cc(ccc12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.846573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0120324
LogD (pH = 7.4)
1.0118793
Log P
1.0120344
Molar Refractivity
45.9054
Polarizability
16.422009
Polar Surface Area
72.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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