Molecule
ID:51124
General Information
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-5(10)6-3-2-4-9-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey
ZHIOUPNVQJCRBN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccnc1C(=O)O
Isomeric Smiles
c1(c(C(=O)C)cccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.3677627
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9098967
LogD (pH = 7.4)
-2.6010892
Log P
0.35665414
Molar Refractivity
41.1881
Polarizability
15.570257
Polar Surface Area
67.26
Rotatable Bonds
2
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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