Molecule

ID:121187

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃
Molecular Mass
203.28348
Exact Mass
203.14224756
Charge
0
InChI
InChI=1S/C12H17N3/c1-9(2)8-15-11-6-4-3-5-10(11)14-12(15)7-13/h3-6,9H,7-8,13H2,1-2H3
InChIKey
PGHUMDTVWDGGRA-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c(n1CC(C)C)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CN)CC(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5319523
LogD (pH = 7.4)
1.1570157
Log P
1.9264182
Molar Refractivity
61.4098
Polarizability
25.36382
Polar Surface Area
43.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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