Molecule

ID:31210

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)
InChIKey
HQQUJYDURKYPDK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCc1nc2c(n1C)cccc2
Isomeric Smiles
n1c(n(c2c1cccc2)C)CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4895186
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9045559
LogD (pH = 7.4)
-0.29605833
Log P
0.9574031
Molar Refractivity
64.4012
Polarizability
26.041002
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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