Molecule

ID:15087

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₄
Molecular Mass
167.1189
Exact Mass
167.02185765
Charge
0
InChI
InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)
InChIKey
MPFLRYZEEAQMLQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(c1)C(=O)O
Isomeric Smiles
c1ncc(cc1C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.95
LogD (pH = 5.5)
-5.65
Log P
-0.65
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.89
Polar Surface Area
87.49
Polarizability
14.40
Molar Refractivity
38.41
LOG S
-0.44
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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