Molecule

ID:10897

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₂
Molecular Mass
241.2851
Exact Mass
241.11027873
Charge
0
InChI
InChI=1S/C15H15NO2/c1-9-6-7-13-11(8-9)14(15(17)18)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKey
ZKCKKMVBVAVEIY-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
Isomeric Smiles
c12c(c3c(nc1CCC(C2)C)cccc3)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
4.27
H Donor
1
Polar Surface Area
50.19
Rotatable Bonds
1
JChem
Log P
3.13
LogD (pH = 7.4)
0.05
LogD (pH = 5.5)
1.48
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Polar Surface Area
50.19
Molar Refractivity
68
Polarizability
26.52
Acid pKa
3.64
Lipinski's Rule of Five
true
LOG S
-3.80
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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