Molecule

ID:15222

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
VVKVBQDZJLGAFG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cn(c2c1cccc2)C
Isomeric Smiles
c12c(cn(c1cccc2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8451443
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6368725
LogD (pH = 7.4)
-0.13430059
Log P
2.3780007
Molar Refractivity
57.9498
Polarizability
23.330513
Polar Surface Area
42.23
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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