Molecule

ID:125249

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄
Molecular Mass
157.12408
Exact Mass
157.03750771
Charge
0
InChI
InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)
InChIKey
ZRHONLCTYUYMIQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C=CC=C(C(=O)O)N
Isomeric Smiles
C(=C\C(=O)O)/C=C(/C(=O)O)\N
Calculated Properties
JChem
LogD (pH = 7.4)
-6.30
LogD (pH = 5.5)
-4.79
Log P
-3.04
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.88
Polar Surface Area
100.62
Polarizability
14.05
Molar Refractivity
38.55
LOG S
-0.58
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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