Molecule

ID:118197

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃S
Molecular Mass
255.76696
Exact Mass
255.05969614
Charge
0
InChI
InChI=1S/C11H14ClN3S/c1-15(2)7-6-13-11-14-10-8(12)4-3-5-9(10)16-11/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey
IYWQOKIYDPMKBO-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1sc2c(n1)c(Cl)ccc2)C
Isomeric Smiles
n1c(sc2c1c(Cl)ccc2)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.137772
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.073713094
LogD (pH = 7.4)
1.6536468
Log P
2.8931892
Molar Refractivity
69.6197
Polarizability
27.529644
Polar Surface Area
28.16
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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