Molecule

ID:114253

General Information
Structure
MolImage
Molecular Formula
C₈H₄Cl₂N₂S
Molecular Mass
231.10176
Exact Mass
229.9472245
Charge
0
InChI
InChI=1S/C8H4Cl2N2S/c9-7-3-1-5(11-12-7)6-2-4-8(10)13-6/h1-4H
InChIKey
NAIUHUVXVIPJHP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1ccc(s1)Cl
Isomeric Smiles
c1(sc(cc1)Cl)c1nnc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1802895
LogD (pH = 7.4)
3.1802897
Log P
3.1802897
Molar Refractivity
55.2493
Polarizability
22.067024
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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