Molecule

ID:39612

General Information
Structure
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c1-11(2)9(7-10)8-5-4-6-12(8)3/h4-6,9H,1-3H3
InChIKey
JVCIARZKPVHKKX-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccn1C)N(C)C
Isomeric Smiles
c1(C(N(C)C)C#N)n(ccc1)C
Calculated Properties
JChem
Acid pKa
14.695819
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.83065146
LogD (pH = 7.4)
0.88534844
Log P
0.88609236
Molar Refractivity
48.9429
Polarizability
18.525171
Polar Surface Area
31.96
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
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Molecule Details
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References
Bioactivity
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