Molecule

ID:116444

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c10-8(11)7-4-5-6(12-7)2-1-3-9-5/h1-4H,(H,10,11)
InChIKey
VHRCHODSRLMXFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(o1)cccn2
Isomeric Smiles
c1(cc2c(o1)cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2141519
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4758693
LogD (pH = 7.4)
-2.5806074
Log P
0.5217159
Molar Refractivity
39.5039
Polarizability
16.171524
Polar Surface Area
63.33
Rotatable Bonds
1
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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