Molecule

ID:91980

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-11-10(6-13-12(16)14-11)8-17-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H2,13,14,15,16)
InChIKey
QDNLNNAXVJQLJO-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]cc1COCc1ccccc1
Isomeric Smiles
[nH]1cc(COCc2ccccc2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.60814
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6270545
LogD (pH = 7.4)
0.6244376
Log P
0.62708795
Molar Refractivity
61.4649
Polarizability
23.538862
Polar Surface Area
67.43
Rotatable Bonds
4
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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