Molecule

ID:12935

General Information
Structure
Molecular Formula
C₁₅H₁₈N₂O₂
Molecular Mass
258.31562
Exact Mass
258.13682783
Charge
0
InChI
InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19)
InChIKey
PQJWDNCGZBQHRJ-UHFFFAOYSA-N
Canonic Smiles
CC(C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)C
Isomeric Smiles
c12c3c([nH]c1C(NC(C2)C(=O)O)C(C)C)cccc3
Calculated Properties
JChem
Acid pKa
2.1285923
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.11429729
LogD (pH = 7.4)
0.110453606
Log P
0.11429147
Molar Refractivity
72.8239
Polarizability
29.732567
Polar Surface Area
65.12
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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