Molecule

ID:61368

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-2-8-15-11-6-4-3-5-10(11)14-12(15)13-7-9-16/h3-6,16H,2,7-9H2,1H3,(H,13,14)
InChIKey
UKANTQXTRJQTAF-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c(n1CCC)cccc2
Isomeric Smiles
c1(nc2c(n1CCC)cccc2)NCCO
Calculated Properties
JChem
Acid pKa
15.583468
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7542519
LogD (pH = 7.4)
1.7380927
Log P
1.8294365
Molar Refractivity
65.0972
Polarizability
25.532757
Polar Surface Area
50.08
Rotatable Bonds
5
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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