Molecule

ID:31134

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃
Molecular Mass
215.20476
Exact Mass
215.05824315
Charge
0
InChI
InChI=1S/C12H9NO3/c14-7-10-2-1-5-13(10)9-3-4-11-12(6-9)16-8-15-11/h1-7H,8H2
InChIKey
NNKANGSJBQWJSD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1ccc2c(c1)OCO2
Isomeric Smiles
n1(c2cc3c(OCO3)cc2)c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6858
LogD (pH = 7.4)
1.6858
Log P
1.6858
Molar Refractivity
68.0388
Polarizability
22.667276
Polar Surface Area
40.46
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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