Molecule

ID:30591

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₃S
Molecular Mass
230.15852
Exact Mass
229.02072379
Charge
0
InChI
InChI=1S/C6H11N3S.2ClH/c1-9-4-3-8-6(9)10-5-2-7;;/h3-4H,2,5,7H2,1H3;2*1H
InChIKey
OPKLWBYJDDYLDS-UHFFFAOYSA-N
Canonic Smiles
NCCSc1nccn1C.Cl.Cl
Isomeric Smiles
c1(n(ccn1)C)SCCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.8026166
LogD (pH = 7.4)
-1.6690347
Log P
0.33424976
Molar Refractivity
44.2947
Polarizability
17.176682
Polar Surface Area
43.84
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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