Molecule

ID:55587

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄Cl₂N₂S
Molecular Mass
229.17046
Exact Mass
228.02547482
Charge
0
InChI
InChI=1S/C7H12N2S.2ClH/c1-6(2)9-4-7-3-8-5-10-7;;/h3,5-6,9H,4H2,1-2H3;2*1H
InChIKey
RGLGMJOMKSPFCK-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1scnc1)C.Cl.Cl
Isomeric Smiles
n1csc(c1)CNC(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8154726
LogD (pH = 7.4)
-0.2060521
Log P
1.0962099
Molar Refractivity
43.4659
Polarizability
16.992123
Polar Surface Area
24.92
Rotatable Bonds
3
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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