Molecule

ID:13408

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂
Molecular Mass
258.31562
Exact Mass
258.13682783
Charge
0
InChI
InChI=1S/C15H18N2O2/c18-13(19)10-16-14-12-6-2-1-5-11(12)9-15(17-14)7-3-4-8-15/h1-2,5-6H,3-4,7-10H2,(H,16,17)(H,18,19)
InChIKey
IBRCECHRODCLCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC1=NC2(CCCC2)Cc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)CC1(N=C2NCC(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
2.974279
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5456578
LogD (pH = 7.4)
0.53082913
Log P
0.54594517
Molar Refractivity
72.6839
Polarizability
27.72988
Polar Surface Area
61.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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