Molecule

ID:51041

General Information
Structure
Molecular Formula
C₉H₁₂N₄
Molecular Mass
176.21838
Exact Mass
176.1061964
Charge
0
InChI
InChI=1S/C9H12N4/c1-11-6-4-3-5-7-8(6)9(10)12-13(7)2/h3-5,11H,1-2H3,(H2,10,12)
InChIKey
PTKJOGMRSWGLGD-UHFFFAOYSA-N
Canonic Smiles
CNc1cccc2c1c(N)nn2C
Isomeric Smiles
c1(nn(c2c1c(NC)ccc2)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.65112954
LogD (pH = 7.4)
0.6582025
Log P
0.6582935
Molar Refractivity
66.4968
Polarizability
20.517673
Polar Surface Area
55.87
Rotatable Bonds
1
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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