Molecule

ID:52093

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₂N₃S
Molecular Mass
250.14816
Exact Mass
248.98942366
Charge
0
InChI
InChI=1S/C8H9Cl2N3S/c9-6-2-1-5(3-7(6)10)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKey
MVZAMZJSSMCETJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
NNC(=S)NCc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.894677
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.376205
LogD (pH = 7.4)
2.3856764
Log P
2.3857985
Molar Refractivity
64.7365
Polarizability
24.922825
Polar Surface Area
50.08
Rotatable Bonds
2
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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