Molecule
ID:44744
General Information
Molecular Formula
C₉H₇ClOS
Molecular Mass
198.66928
Exact Mass
197.99061352
Charge
0
InChI
InChI=1S/C9H7ClOS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-4,11H,5H2
InChIKey
VGQQRAFINZGCNU-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)cc(cc2)Cl
Isomeric Smiles
s1c2c(cc1CO)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
14.362532
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.818405
LogD (pH = 7.4)
2.818405
Log P
2.818405
Molar Refractivity
50.8029
Polarizability
20.813211
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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