Molecule

ID:134747

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂
Molecular Mass
129.06532903
Exact Mass
129.05215743
Charge
0
InChI
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
PVNIIMVLHYAWGP-IDEBNGHGSA-N
Canonic Smiles
O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
Isomeric Smiles
[13cH]1[13cH][13c]([13cH]n[13cH]1)[13C](=O)O
Calculated Properties
JChem
Acid pKa
2.7856104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3303725
LogD (pH = 7.4)
-2.8627489
Log P
-0.16644564
Molar Refractivity
31.1573
Polarizability
11.793079
Polar Surface Area
50.19
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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