Molecule
ID:44363
General Information
Molecular Formula
C₇H₇ClS
Molecular Mass
158.64848
Exact Mass
157.9956989
Charge
0
InChI
InChI=1S/C7H7ClS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
InChIKey
CKUHTPJQIPSKFS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)S)C
Isomeric Smiles
c1(cc(ccc1C)Cl)S
Calculated Properties
JChem
Acid pKa
5.6834116
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.975524
LogD (pH = 7.4)
1.9290986
Log P
3.183919
Molar Refractivity
43.9138
Polarizability
16.99041
Polar Surface Area
0.0
Rotatable Bonds
0
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
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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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