Molecule

ID:17658

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h3-6,8H,7H2,1-2H3
InChIKey
BXYHKQKRUPOGPW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)Cc1ccco1)C
Isomeric Smiles
n1(c(c(cc1C)C=O)C)Cc1ccco1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1731508
LogD (pH = 7.4)
2.1731508
Log P
2.1731508
Molar Refractivity
59.6004
Polarizability
21.68381
Polar Surface Area
35.14
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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