Molecule

ID:85551

General Information
Structure
Molecular Formula
C₁₇H₁₁ClOS
Molecular Mass
298.78664
Exact Mass
298.02191365
Charge
0
InChI
InChI=1S/C17H11ClOS/c18-13-8-5-12(6-9-13)7-10-16(19)15-11-20-17-4-2-1-3-14(15)17/h1-11H
InChIKey
MHHQHUHFNCVROJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/C(=O)c1csc2c1cccc2
Isomeric Smiles
s1cc(c2c1cccc2)C(=O)/C=C/c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
16.157328
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.3703947
LogD (pH = 7.4)
5.3703947
Log P
5.3703947
Molar Refractivity
85.0219
Polarizability
33.384266
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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