Molecule

ID:91758

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2
InChIKey
IVTAMNNBGCKOBI-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
OCC#Cc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.103718
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6197243
LogD (pH = 7.4)
1.6197242
Log P
1.6197243
Molar Refractivity
45.8305
Polarizability
17.259115
Polar Surface Area
66.05
Rotatable Bonds
3
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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