Molecule

ID:116700

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂S
Molecular Mass
300.80582
Exact Mass
300.04879711
Charge
0
InChI
InChI=1S/C16H13ClN2S/c1-11-2-4-12(5-3-11)15-10-18-16(20)19(15)14-8-6-13(17)7-9-14/h2-10H,1H3,(H,18,20)
InChIKey
NOMYRAOYOOXPGE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cnc(n1c1ccc(cc1)Cl)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
7.9372563
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.621379
LogD (pH = 7.4)
4.582367
Log P
4.6905
Molar Refractivity
96.3492
Polarizability
35.08827
Polar Surface Area
17.82
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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