Molecule
ID:54162
General Information
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-5-9-8(12)6-3-1-2-4-7(6)11/h1-5,11H,(H,9,10,12)
InChIKey
GNIFQFSQXIJJSP-UHFFFAOYSA-N
Canonic Smiles
O=CNC(=O)c1ccccc1O
Isomeric Smiles
c1ccc(c(c1)C(=O)NC=O)O
Calculated Properties
JChem
Acid pKa
7.836488
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.103691
LogD (pH = 7.4)
0.9688419
Log P
1.1102304
Molar Refractivity
42.1927
Polarizability
15.737877
Polar Surface Area
66.4
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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