Molecule

ID:51171

General Information
Structure
Molecular Formula
C₉H₁₂N₄
Molecular Mass
176.21838
Exact Mass
176.1061964
Charge
0
InChI
InChI=1S/C9H12N4/c1-3-13(4-2)9-11-6-5-8(7-10)12-9/h5-6H,3-4H2,1-2H3
InChIKey
SLDCVYJSQXNFSX-UHFFFAOYSA-N
Canonic Smiles
CCN(c1nccc(n1)C#N)CC
Isomeric Smiles
c1(nc(C#N)ccn1)N(CC)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7921274
LogD (pH = 7.4)
1.7921277
Log P
1.7921277
Molar Refractivity
51.9437
Polarizability
18.884026
Polar Surface Area
52.81
Rotatable Bonds
3
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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