Molecule

ID:11583

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-2-3-8-12-14-10-6-4-5-7-11(10)15(12)9-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKey
KTWJTCCDVNQGKN-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CCCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.25934
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1914136
LogD (pH = 7.4)
-0.014776984
Log P
1.2579513
Molar Refractivity
64.2194
Polarizability
26.121187
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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