Molecule

ID:4215

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀Cl₂N₄
Molecular Mass
269.1299
Exact Mass
268.0282517
Charge
0
InChI
InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
InChIKey
VQJHOPSWBGJHQS-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(C)c(c(n1)N)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(nc(c(c1C)c1cc(c(cc1)Cl)Cl)N)N
Calculated Properties
JChem
Acid pKa
17.210459
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8319038
LogD (pH = 7.4)
2.0226054
Log P
2.651812
Molar Refractivity
71.7199
Polarizability
27.290316
Polar Surface Area
77.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.87
LOG S
-3.55
Solubility (Water)
7.58e-02 g/l
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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