Molecule

ID:122914

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-11-8-6(7(9)10)5-3-2-4-12-5/h2-4H,1H3,(H,9,10)/b8-6-
InChIKey
ZNQCEVIJOQZWLO-VURMDHGXSA-N
Canonic Smiles
CO/N=C(/c1ccco1)\C(=O)O
Isomeric Smiles
C(=N\OC)(/c1occc1)\C(=O)O
Calculated Properties
JChem
Acid pKa
2.4177983
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0118005
LogD (pH = 7.4)
-2.5762491
Log P
0.9381746
Molar Refractivity
38.9506
Polarizability
14.804381
Polar Surface Area
72.03
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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