Molecule

ID:17880

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c1-15-12-6-4-10(5-7-12)13-8-2-3-11(13)9-14/h2-9H,1H3
InChIKey
VBOUNTHJXKGWSS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cccc1C=O
Isomeric Smiles
n1(c2ccc(cc2)OC)c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4095967
LogD (pH = 7.4)
2.4095967
Log P
2.4095967
Molar Refractivity
68.7351
Polarizability
22.724833
Polar Surface Area
31.23
Rotatable Bonds
3
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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