Molecule

ID:43400

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c1-11-2-4-12(5-3-11)8-15-9-13(10-16)6-7-14(15)17/h2-7,9-10H,8H2,1H3
InChIKey
MUUQUPKTRVSYFZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(=O)n(c1)Cc1ccc(cc1)C
Isomeric Smiles
n1(c(=O)ccc(c1)C=O)Cc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.75487
LogD (pH = 7.4)
1.75487
Log P
1.75487
Molar Refractivity
67.6696
Polarizability
25.048426
Polar Surface Area
37.38
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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