Molecule

ID:5219

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄
Molecular Mass
214.26636
Exact Mass
214.12184647
Charge
0
InChI
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
InChIKey
XREDUPOVEQDQQS-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(N)nc(c1c1ccccc1)N
Isomeric Smiles
n1c(nc(c(c1N)c1ccccc1)CC)N
Calculated Properties
JChem
Acid pKa
17.224907
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3685666
LogD (pH = 7.4)
1.6294575
Log P
2.1442585
Molar Refractivity
66.7372
Polarizability
25.392525
Polar Surface Area
77.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.13
LOG S
-2.44
Solubility (Water)
7.71e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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