Molecule

ID:74138

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChIKey
IXFLTVWYYQIVRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc2c(c1)cccc2.O
Isomeric Smiles
n1cc2ccccc2cc1C(=O)O.O
Calculated Properties
JChem
Acid pKa
1.0540893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.045088734
LogD (pH = 7.4)
-1.3172334
Log P
0.30144936
Molar Refractivity
47.2355
Polarizability
19.272621
Polar Surface Area
50.19
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
No Data Available
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Molecule Details
References
Bioactivity
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