Molecule

ID:115047

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-9-6-11-12(7-10(9)2)15(8-14-11)5-3-4-13(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKey
SDSUFHKARUNOQX-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2c(cc1C)ncn2CCCC(=O)O
Isomeric Smiles
n1c2c(n(c1)CCCC(=O)O)cc(c(c2)C)C
Calculated Properties
JChem
Acid pKa
4.4401145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3715818
LogD (pH = 7.4)
0.27495947
Log P
1.4394255
Molar Refractivity
65.4866
Polarizability
26.042376
Polar Surface Area
55.12
Rotatable Bonds
4
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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