Molecule

ID:113410

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂
Molecular Mass
258.31562
Exact Mass
258.13682783
Charge
0
InChI
InChI=1S/C15H18N2O2/c18-15(19)11-7-8-14-13(9-11)16-10-17(14)12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,18,19)
InChIKey
RRDSXPQGOFYKPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2C1CCCCCC1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)C1CCCCCC1
Calculated Properties
JChem
Acid pKa
2.3250306
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1036603
LogD (pH = 7.4)
0.769631
Log P
2.2556803
Molar Refractivity
72.7366
Polarizability
29.053228
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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