Molecule

ID:68393

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey
GFYDDTFAVDJJAI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(o1)cc(cc2)C(=O)O
Isomeric Smiles
o1c(nc2c1cc(cc2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.601271
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7939503
LogD (pH = 7.4)
-2.2422013
Log P
1.1005131
Molar Refractivity
44.42
Polarizability
17.9287
Polar Surface Area
63.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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