Molecule

ID:33240

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂N₃S
Molecular Mass
236.12158
Exact Mass
234.9737736
Charge
0
InChI
InChI=1S/C7H7Cl2N3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKey
PEWKSNLNCRYBNV-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1Cl)Cl
Isomeric Smiles
C(=S)(Nc1c(cc(cc1)Cl)Cl)NN
Calculated Properties
JChem
Acid pKa
9.244059
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.6724944
LogD (pH = 7.4)
2.6729484
Log P
2.6788938
Molar Refractivity
61.6823
Polarizability
23.071228
Polar Surface Area
50.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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