Molecule

ID:83227

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃ClOS
Molecular Mass
312.81322
Exact Mass
312.03756372
Charge
0
InChI
InChI=1S/C18H13ClOS/c1-12-13-6-3-5-9-18(13)21-17(12)11-10-16(20)14-7-2-4-8-15(14)19/h2-11H,1H3
InChIKey
DMJNUABMPQFINW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Cl)/C=C/c1sc2c(c1C)cccc2
Isomeric Smiles
s1c(c(c2ccccc12)C)/C=C/C(=O)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
15.2487135
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.0162554
LogD (pH = 7.4)
6.0162554
Log P
6.0162554
Molar Refractivity
89.8472
Polarizability
35.148582
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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