Molecule

ID:63142

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-8-4-6-3-5(9(12)13)1-2-7(6)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
LLLKBUWXODIMEW-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(cc2)C(=O)O
Isomeric Smiles
c12c(ccc(c1)C(=O)O)NC(=O)C2
Calculated Properties
JChem
Acid pKa
4.1265235
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6588218
LogD (pH = 7.4)
-2.3524535
Log P
0.7296331
Molar Refractivity
46.8411
Polarizability
16.859426
Polar Surface Area
66.4
Rotatable Bonds
1
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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