Molecule

ID:119926

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)
InChIKey
UEYQJQVBUVAELZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.828107
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.070949
LogD (pH = 7.4)
-3.6451879
Log P
-0.395895
Molar Refractivity
34.1196
Polarizability
12.4002
Polar Surface Area
66.4
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
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Molecule Details
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References
Bioactivity
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