Molecule

ID:13324

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c1-9-4-6-16(7-5-9)12-3-2-10(13(15)17)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3,(H2,15,17)
InChIKey
OZSYGDZVJPSVRF-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1N)C(=O)N
Isomeric Smiles
c1c(c(cc(c1)C(=O)N)N)N1CCC(CC1)C
Calculated Properties
JChem
Acid pKa
15.391313
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2323033
LogD (pH = 7.4)
1.2402865
Log P
1.2403892
Molar Refractivity
70.956
Polarizability
25.75812
Polar Surface Area
72.35
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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