Molecule

ID:63259

General Information
Structure
Molecular Formula
C₈H₁₂N₄
Molecular Mass
164.20768
Exact Mass
164.1061964
Charge
0
InChI
InChI=1S/C8H12N4/c1-2-6(1)8-11-10-7-5-9-3-4-12(7)8/h6,9H,1-5H2
InChIKey
XVXXWVBIKKLTRG-UHFFFAOYSA-N
Canonic Smiles
C1NCc2n(C1)c(nn2)C1CC1
Isomeric Smiles
c1(nnc2CNCCn12)C1CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.789114
LogD (pH = 7.4)
-0.606936
Log P
-0.5191485
Molar Refractivity
46.5716
Polarizability
17.230412
Polar Surface Area
42.74
Rotatable Bonds
1
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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