Molecule

ID:41074

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNOS
Molecular Mass
301.79058
Exact Mass
301.03281269
Charge
0
InChI
InChI=1S/C16H12ClNOS/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3
InChIKey
YWJPKXRAUPCQFC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2ccc(cc2)Cl)n(c2c1cccc2)C
Isomeric Smiles
c1(c(c2c(n1C)cccc2)C=O)Sc1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.890271
LogD (pH = 7.4)
4.890271
Log P
4.890271
Molar Refractivity
85.3674
Polarizability
33.703148
Polar Surface Area
22.0
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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