Molecule

ID:26874

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₃S
Molecular Mass
287.76246
Exact Mass
287.03829199
Charge
0
InChI
InChI=1S/C12H14ClNO3S/c1-17-12(16)10-7-4-2-3-5-8(7)18-11(10)14-9(15)6-13/h2-6H2,1H3,(H,14,15)
InChIKey
DNHJHAGGYDWGEO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)OC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.032574
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9328964
LogD (pH = 7.4)
3.931948
Log P
3.9329085
Molar Refractivity
71.3855
Polarizability
26.749735
Polar Surface Area
55.4
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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