Molecule

ID:83042

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀ClNO₂S
Molecular Mass
315.7741
Exact Mass
315.01207725
Charge
0
InChI
InChI=1S/C16H10ClNO2S/c17-13(12-4-1-2-5-14(12)19)8-7-11(10-18)16(20)15-6-3-9-21-15/h1-9,19H
InChIKey
DHNIQPQGQWCCIC-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\C=C(\c1ccccc1O)/Cl)/C(=O)c1cccs1
Isomeric Smiles
N#C/C(=C\C=C(\c1c(cccc1)O)/Cl)/C(=O)c1cccs1
Calculated Properties
JChem
Acid pKa
7.606907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9894185
LogD (pH = 7.4)
3.7847269
Log P
3.9927788
Molar Refractivity
85.8362
Polarizability
31.575993
Polar Surface Area
61.09
Rotatable Bonds
4
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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