Molecule

ID:39692

General Information
Structure
Molecular Formula
C₇H₇Cl₂N₃S
Molecular Mass
236.12158
Exact Mass
234.9737736
Charge
0
InChI
InChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-12-7(10)13/h1-3,11H,(H3,10,12,13)
InChIKey
KFDCINBRGZTQLH-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NNc1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=S)(NNc1cc(c(cc1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
13.978984
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.836328
LogD (pH = 7.4)
2.8363283
Log P
2.8363283
Molar Refractivity
60.4237
Polarizability
22.803682
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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