Molecule

ID:51681

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c10-8(11)5-3-7-6(9-4-5)1-2-12-7/h1-4H,(H,10,11)
InChIKey
LIYSYIKDUZFTJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1)occ2
Isomeric Smiles
c1(cnc2c(c1)occ2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.723298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8333992
LogD (pH = 7.4)
-2.344191
Log P
0.95813
Molar Refractivity
39.6264
Polarizability
16.1647
Polar Surface Area
63.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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