Molecule

ID:4781

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClN₆
Molecular Mass
344.84184
Exact Mass
344.15162238
Charge
0
InChI
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
InChIKey
ZTYBIJUAAWLJNU-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1cc(C)nc2n1nc(n2)Nc1cc(Cl)ccc1C
Isomeric Smiles
c1c(c(cc(c1)Cl)Nc1nc2n(n1)c(cc(n2)C)NCCCC)C
Calculated Properties
JChem
Acid pKa
11.76388
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.466056
LogD (pH = 7.4)
4.46605
Log P
4.4660687
Molar Refractivity
109.7953
Polarizability
36.14361
Polar Surface Area
67.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.45
LOG S
-4.73
Solubility (Water)
6.48e-03 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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