Molecule

ID:40392

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-9-7-4-2-1-3-6(7)8(14-9)5-10(12)13/h1-4,8H,5H2
InChIKey
UMCCJTPPLWDHLK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)CC1OC(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(OC2=O)C[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.1859226
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3544464
LogD (pH = 7.4)
0.20398545
Log P
1.4357269
Molar Refractivity
46.9267
Polarizability
17.854362
Polar Surface Area
72.12
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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