Molecule

ID:73696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂N₃S
Molecular Mass
302.22272
Exact Mass
301.02072379
Charge
0
InChI
InChI=1S/C12H13Cl2N3S/c1-2-5-17-11(15-16-12(17)18)7-8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,18)
InChIKey
ZDBXYIAYJIOLDG-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(nnc1S)Cc1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(n(CCC)c(n1)Cc1ccc(c(c1)Cl)Cl)S
Calculated Properties
JChem
Acid pKa
7.1558337
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9309328
LogD (pH = 7.4)
3.527888
Log P
3.9402816
Molar Refractivity
79.6536
Polarizability
29.926146
Polar Surface Area
30.71
Rotatable Bonds
4
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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