Molecule

ID:27809

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃S
Molecular Mass
239.7245
Exact Mass
239.02839602
Charge
0
InChI
InChI=1S/C10H10ClN3S/c1-2-14-9(12-13-10(14)15)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3,(H,13,15)
InChIKey
GTLAVOKFTAGRKS-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccccc1Cl
Isomeric Smiles
c1(n(c(nn1)S)CC)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
7.545822
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8772943
LogD (pH = 7.4)
2.6583502
Log P
2.8810802
Molar Refractivity
76.2638
Polarizability
25.082142
Polar Surface Area
30.71
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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