Molecule

ID:27893

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃S
Molecular Mass
253.75108
Exact Mass
253.04404608
Charge
0
InChI
InChI=1S/C11H12ClN3S/c1-2-15-10(13-14-11(15)16)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16)
InChIKey
MHQJBBXIVRRAOJ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(nnc1S)Cc1ccc(cc1)Cl
Isomeric Smiles
n1(c(nnc1S)Cc1ccc(Cl)cc1)CC
Calculated Properties
JChem
Acid pKa
7.4527216
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8088553
LogD (pH = 7.4)
2.5524263
Log P
2.8137145
Molar Refractivity
70.3248
Polarizability
26.157312
Polar Surface Area
30.71
Rotatable Bonds
3
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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