Molecule

ID:70264

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂
Molecular Mass
123.1094
Exact Mass
123.03202841
Charge
0
InChI
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
InChIKey
SIOXPEMLGUPBBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccn1
Isomeric Smiles
c1(ccccn1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.32
LogD (pH = 5.5)
-0.94
Log P
-0.65
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
1.00
Polar Surface Area
50.19
Polarizability
11.38
Molar Refractivity
30.79
LOG S
-0.51
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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