Molecule

ID:55660

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Cl₂N₂S
Molecular Mass
291.23984
Exact Mass
290.04112488
Charge
0
InChI
InChI=1S/C12H14N2S.2ClH/c1-2-13-8-11-9-14-12(15-11)10-6-4-3-5-7-10;;/h3-7,9,13H,2,8H2,1H3;2*1H
InChIKey
VXJJQGQSORCNTF-UHFFFAOYSA-N
Canonic Smiles
CCNCc1cnc(s1)c1ccccc1.Cl.Cl
Isomeric Smiles
c1(ncc(s1)CNCC)c1ccccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.31781325
LogD (pH = 7.4)
1.1770072
Log P
2.704405
Molar Refractivity
74.1487
Polarizability
25.447302
Polar Surface Area
24.92
Rotatable Bonds
4
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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