Molecule

ID:31606

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClNO₃S
Molecular Mass
349.83184
Exact Mass
349.05394206
Charge
0
InChI
InChI=1S/C17H16ClNO3S/c1-22-12-7-3-2-5-10(12)16(21)15-11-6-4-8-13(11)23-17(15)19-14(20)9-18/h2-3,5,7H,4,6,8-9H2,1H3,(H,19,20)
InChIKey
FDDMRXSZBNHFIL-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)c1ccccc1OC)CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)NC(=O)CCl)C(=O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.232388
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.786537
LogD (pH = 7.4)
4.7859383
Log P
4.786545
Molar Refractivity
91.7979
Polarizability
34.55896
Polar Surface Area
55.4
Rotatable Bonds
5
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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