Molecule

ID:60574

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄
Molecular Mass
188.22908
Exact Mass
188.1061964
Charge
0
InChI
InChI=1S/C10H12N4/c11-9(12)5-6-10-13-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H3,11,12)(H,13,14)
InChIKey
NSXORPZLJBCISB-UHFFFAOYSA-N
Canonic Smiles
NC(=N)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
c1ccc2c(c1)[nH]c(n2)CCC(=N)N
Calculated Properties
JChem
Acid pKa
12.256974
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.5358527
LogD (pH = 7.4)
-1.9620517
Log P
-0.20587602
Molar Refractivity
64.7188
Polarizability
21.96765
Polar Surface Area
78.55
Rotatable Bonds
3
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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