Molecule

ID:5195

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅ClN₆
Molecular Mass
254.7193
Exact Mass
254.10467219
Charge
0
InChI
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1
InChIKey
IUCVBFHDSFSEIK-JTQLQIEISA-N
Canonic Smiles
CCNc1nc(nc(n1)Cl)N[C@](C#N)(CC)C
Isomeric Smiles
n1c(Cl)nc(nc1NCC)N[C@](C#N)(CC)C
Calculated Properties
JChem
Acid pKa
14.398683
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.4842029
LogD (pH = 7.4)
2.4842033
Log P
2.4842033
Molar Refractivity
71.8435
Polarizability
24.737846
Polar Surface Area
86.52
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.57
LOG S
-2.93
Solubility (Water)
2.96e-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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