Molecule

ID:17735

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-2-15-11-7-4-3-6-10(11)14-12(15)8-5-9-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,17)
InChIKey
YWGBWXFMJJEGAH-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CCCC(=O)O)nc2c1cccc2
Isomeric Smiles
c12n(c(nc1cccc2)CCCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.5287275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1652381
LogD (pH = 7.4)
-0.44281152
Log P
1.3394738
Molar Refractivity
64.5488
Polarizability
26.120457
Polar Surface Area
55.12
Rotatable Bonds
5
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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