Molecule

ID:116757

General Information
Structure
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-10(2)16-11-4-3-5-14-12(11)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3
InChIKey
YZIAFUDRRZZAGQ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccnc1N1CCNCC1)C
Isomeric Smiles
c1(N2CCNCC2)c(OC(C)C)cccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4368813
LogD (pH = 7.4)
0.17507932
Log P
1.5378581
Molar Refractivity
65.0292
Polarizability
24.934107
Polar Surface Area
37.39
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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