Molecule

ID:55589

General Information
Structure
Molecular Formula
C₈H₁₄Cl₂N₂S
Molecular Mass
241.18116
Exact Mass
240.02547482
Charge
0
InChI
InChI=1S/C8H12N2S.2ClH/c1-6-8(11-5-10-6)4-9-7-2-3-7;;/h5,7,9H,2-4H2,1H3;2*1H
InChIKey
IYKOCPPZEROMTF-UHFFFAOYSA-N
Canonic Smiles
Cc1ncsc1CNC1CC1.Cl.Cl
Isomeric Smiles
c1(c(ncs1)C)CNC1CC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8974586
LogD (pH = 7.4)
-0.23004222
Log P
0.91976154
Molar Refractivity
46.1012
Polarizability
18.023474
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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