Molecule

ID:15214

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)
InChIKey
HUFSZQCZMWZMKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1ON=C(C1)c1ccccc1
Isomeric Smiles
C1C(=NOC1C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.1370714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4263964
LogD (pH = 7.4)
-1.8182285
Log P
0.65769786
Molar Refractivity
48.735
Polarizability
18.917534
Polar Surface Area
58.89
Rotatable Bonds
2
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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