Molecule

ID:41010

General Information
Structure
Molecular Formula
C₈H₄Cl₂N₂S
Molecular Mass
231.10176
Exact Mass
229.9472245
Charge
0
InChI
InChI=1S/C8H4Cl2N2S/c9-6-3-1-5(2-4-6)7-8(10)13-12-11-7/h1-4H
InChIKey
UUMPICDKKJNEFE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nnsc1Cl
Isomeric Smiles
c1(c(snn1)Cl)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.969144
LogD (pH = 7.4)
3.9691443
Log P
3.9691443
Molar Refractivity
53.8897
Polarizability
22.067638
Polar Surface Area
25.78
Rotatable Bonds
1
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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