Molecule

ID:115252

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃
Molecular Mass
215.20476
Exact Mass
215.05824315
Charge
0
InChI
InChI=1S/C12H9NO3/c14-7-9-6-12(16-13-9)11-5-8-3-1-2-4-10(8)15-11/h1-6,14H,7H2
InChIKey
JSULBSNOBUKNND-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)c1cc2c(o1)cccc2
Isomeric Smiles
c1(c2cc(no2)CO)oc2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
13.654834
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2982643
LogD (pH = 7.4)
1.2982641
Log P
1.2982644
Molar Refractivity
57.526
Polarizability
24.12402
Polar Surface Area
59.4
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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