Molecule

ID:85698

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H
InChIKey
VMSMELHEXDVEDE-UHFFFAOYSA-N
Canonic Smiles
O=C/C=C/c1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccccc1/C=C/C=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9174542
LogD (pH = 7.4)
1.9174542
Log P
1.9174542
Molar Refractivity
48.455
Polarizability
17.63678
Polar Surface Area
60.21
Rotatable Bonds
3
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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