Molecule

ID:45501

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-17-12-8-10(14)6-7-11(12)15-13(16)9-4-2-3-5-9/h6-9H,2-5,14H2,1H3,(H,15,16)
InChIKey
FBGHZSNLVPMPDJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)C1CCCC1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)OC)C1CCCC1
Calculated Properties
JChem
Acid pKa
13.254339
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8861332
LogD (pH = 7.4)
1.8932011
Log P
1.8932925
Molar Refractivity
68.6858
Polarizability
25.504454
Polar Surface Area
64.35
Rotatable Bonds
3
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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