Molecule

ID:3877

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₄
Molecular Mass
167.1189
Exact Mass
167.02185765
Charge
0
InChI
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey
WJJMNDUMQPNECX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(n1)C(=O)O
Isomeric Smiles
OC(=O)c1cccc(n1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.26
LogD (pH = 5.5)
-4.22
Log P
-0.44
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
0.55
Polar Surface Area
87.49
Polarizability
14.58
Molar Refractivity
37.67
LOG S
-0.89
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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