Molecule

ID:84692

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClN₃OS
Molecular Mass
341.81468
Exact Mass
341.0389607
Charge
0
InChI
InChI=1S/C17H12ClN3OS/c18-15-12(6-3-9-19-15)16(22)21-17-20-14-11-5-2-1-4-10(11)7-8-13(14)23-17/h1-6,9H,7-8H2,(H,20,21,22)
InChIKey
MSFAJJXSJDGSQM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1Cl)Nc1sc2c(n1)c1ccccc1CC2
Isomeric Smiles
n1c(NC(=O)c2cccnc2Cl)sc2c1c1c(cccc1)CC2
Calculated Properties
JChem
Acid pKa
8.761311
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7431273
LogD (pH = 7.4)
4.725795
Log P
4.743355
Molar Refractivity
92.9649
Polarizability
35.514618
Polar Surface Area
54.88
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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