Molecule

ID:18388

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c1-9(2)7-13-15-11-8-10(14)3-4-12(11)16(13)5-6-17/h3-4,8-9,17H,5-7,14H2,1-2H3
InChIKey
JJPOJLSETPPGIB-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(CC(C)C)nc2c1ccc(c2)N
Isomeric Smiles
c1(nc2c(n1CCO)ccc(c2)N)CC(C)C
Calculated Properties
JChem
Acid pKa
15.456315
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1919719
LogD (pH = 7.4)
1.1950048
Log P
1.5193404
Molar Refractivity
69.0751
Polarizability
27.296087
Polar Surface Area
64.07
Rotatable Bonds
4
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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