Molecule

ID:118617

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂OS
Molecular Mass
316.80522
Exact Mass
316.04371173
Charge
0
InChI
InChI=1S/C16H13ClN2OS/c1-20-14-8-2-11(3-9-14)15-10-18-16(21)19(15)13-6-4-12(17)5-7-13/h2-10H,1H3,(H,18,21)
InChIKey
MOROWWRNYPBFIX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c[nH]c(=S)n1c1ccc(cc1)Cl
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
9.702459
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1478815
LogD (pH = 7.4)
4.1459107
Log P
4.147907
Molar Refractivity
89.9609
Polarizability
34.625786
Polar Surface Area
24.5
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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