Molecule

ID:42872

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄
Molecular Mass
188.22908
Exact Mass
188.1061964
Charge
0
InChI
InChI=1S/C10H12N4/c1-14(2)7-11-9-3-4-10-8(5-9)6-12-13-10/h3-7H,1-2H3,(H,12,13)/b11-7+
InChIKey
IKHIJBBLEIEYOW-YRNVUSSQSA-N
Canonic Smiles
CN(/C=N/c1ccc2c(c1)cn[nH]2)C
Isomeric Smiles
n1[nH]c2c(c1)cc(/N=C/N(C)C)cc2
Calculated Properties
JChem
Acid pKa
13.465268
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.87709033
LogD (pH = 7.4)
-0.67839986
Log P
0.9025855
Molar Refractivity
58.9275
Polarizability
22.023169
Polar Surface Area
44.28
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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