Molecule

ID:25111

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃
Molecular Mass
167.25138
Exact Mass
167.14224756
Charge
0
InChI
InChI=1S/C9H17N3/c1-6(2)12-8(4)9(5-10)7(3)11-12/h6H,5,10H2,1-4H3
InChIKey
XHIVHOMPHCAFGV-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)nn(c1C)C(C)C
Isomeric Smiles
n1(nc(c(c1C)CN)C)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2953794
LogD (pH = 7.4)
-1.0453945
Log P
0.6311888
Molar Refractivity
62.3434
Polarizability
19.46829
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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