Molecule

ID:85091

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO₃S
Molecular Mass
225.69308
Exact Mass
225.02264193
Charge
0
InChI
InChI=1S/C7H12ClNO3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m1/s1
InChIKey
POPMMWHDENVQSV-RXMQYKEDSA-N
Canonic Smiles
CSCC[C@H](C(=O)O)NC(=O)CCl
Isomeric Smiles
N([C@@H](C(=O)O)CCSC)C(=O)CCl
Calculated Properties
JChem
Acid pKa
3.8218637
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.252173
LogD (pH = 7.4)
-2.8232744
Log P
0.42890748
Molar Refractivity
51.783
Polarizability
20.396753
Polar Surface Area
66.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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