Molecule

ID:80801

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₆N₂S
Molecular Mass
374.92964
Exact Mass
371.83828528
Charge
0
InChI
InChI=1S/C8H5Cl5N2S.ClH/c9-3-2(1-16-8(14)15)4(10)6(12)7(13)5(3)11;/h1H2,(H3,14,15);1H
InChIKey
VMBQFVUXGJECFB-UHFFFAOYSA-N
Canonic Smiles
NC(=[NH2+])SCc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl.[Cl-]
Isomeric Smiles
[NH2+]=C(SCc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N.[Cl-]
Calculated Properties
JChem
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.6399574
LogD (pH = 7.4)
2.7143855
Log P
5.054379
Molar Refractivity
84.4651
Polarizability
28.995222
Polar Surface Area
51.61
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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