Molecule

ID:55468

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂Cl₂N₄S
Molecular Mass
255.16798
Exact Mass
254.01597276
Charge
0
InChI
InChI=1S/C7H10N4S.2ClH/c1-2-6-10-11-4-5(3-8)9-7(11)12-6;;/h4H,2-3,8H2,1H3;2*1H
InChIKey
QFMVRLUSMNPWFL-UHFFFAOYSA-N
Canonic Smiles
CCc1nn2c(s1)nc(c2)CN.Cl.Cl
Isomeric Smiles
n1c(sc2n1cc(n2)CN)CC.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8692013
LogD (pH = 7.4)
-0.109662846
Log P
0.8664
Molar Refractivity
68.6279
Polarizability
18.097593
Polar Surface Area
56.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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