Molecule

ID:44787

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO₃S
Molecular Mass
297.75728
Exact Mass
297.02264193
Charge
0
InChI
InChI=1S/C13H12ClNO3S/c14-8-6-13(16)11-7-9-15(10-11)19(17,18)12-4-2-1-3-5-12/h1-5,7,9-10H,6,8H2
InChIKey
QQUAUGIKXHNBJW-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(n1cc(cc1)C(=O)CCCl)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.061769
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.314508
LogD (pH = 7.4)
2.314508
Log P
2.314508
Molar Refractivity
73.6925
Polarizability
29.201004
Polar Surface Area
56.14
Rotatable Bonds
4
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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