Molecule

ID:124636

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄
Molecular Mass
202.25566
Exact Mass
202.12184647
Charge
0
InChI
InChI=1S/C11H14N4/c1-7(2)10-13-11(15-14-10)8-5-3-4-6-9(8)12/h3-7H,12H2,1-2H3,(H,13,14,15)
InChIKey
AQXJICYQPAOGGM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1[nH]nc(n1)C(C)C
Isomeric Smiles
n1c([nH]nc1C(C)C)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
11.256286
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6038258
LogD (pH = 7.4)
2.6057465
Log P
2.6058307
Molar Refractivity
72.5473
Polarizability
23.10872
Polar Surface Area
67.59
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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