Molecule

ID:52094

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂N₃S
Molecular Mass
236.12158
Exact Mass
234.9737736
Charge
0
InChI
InChI=1S/C7H7Cl2N3S/c8-4-1-2-5(9)6(3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKey
XBDSQQOEXKOZJQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cc(Cl)ccc1Cl
Isomeric Smiles
NNC(=S)Nc1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.12253
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.6724703
LogD (pH = 7.4)
2.671073
Log P
2.6788938
Molar Refractivity
61.6823
Polarizability
23.0698
Polar Surface Area
50.08
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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