Molecule

ID:34980

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂
Molecular Mass
258.31562
Exact Mass
258.13682783
Charge
0
InChI
InChI=1S/C15H18N2O2/c1-10-4-2-3-5-13(10)17-9-16-12-8-11(15(18)19)6-7-14(12)17/h6-10,13H,2-5H2,1H3,(H,18,19)
InChIKey
CQDSMHFDHHLAIS-UHFFFAOYSA-N
Canonic Smiles
CC1CCCCC1n1cnc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)C1C(C)CCCC1
Calculated Properties
JChem
Acid pKa
2.3250062
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0236838
LogD (pH = 7.4)
0.68852895
Log P
2.176261
Molar Refractivity
72.6072
Polarizability
29.053217
Polar Surface Area
55.12
Rotatable Bonds
2
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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