Molecule

ID:16045

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H,8,9)
InChIKey
FUHVYJBSPHDDNU-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(o1)C(=O)O
Isomeric Smiles
c1cc(oc1CN)C(=O)O
Calculated Properties
JChem
Acid pKa
2.953647
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5269709
LogD (pH = 7.4)
-2.5980692
Log P
-2.5284503
Molar Refractivity
34.056
Polarizability
12.981204
Polar Surface Area
76.46
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
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Molecule Details
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References
Bioactivity
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