Molecule

ID:18171

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKey
ILNJBIQQAIIMEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c(c1=O)cccc2
Isomeric Smiles
c12c([nH]cc(c1=O)C(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
5.8201313
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3707858
LogD (pH = 7.4)
0.1581516
Log P
1.537173
Molar Refractivity
51.093
Polarizability
18.459696
Polar Surface Area
66.4
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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