Molecule

ID:90491

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-4-2-5(10-7-4)3-6(8)9/h2H,3H2,1H3,(H,8,9)
InChIKey
POEFJFLAFQWOTL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(on1)CC(=O)O
Isomeric Smiles
o1c(cc(n1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5962563
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8732042
LogD (pH = 7.4)
-3.3178384
Log P
0.026910797
Molar Refractivity
33.2766
Polarizability
12.409782
Polar Surface Area
63.33
Rotatable Bonds
2
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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