Molecule
ID:121958
General Information
Molecular Formula
C₁₆H₂₀ClN₃O₃S
Molecular Mass
369.8663
Exact Mass
369.0913902
Charge
0
InChI
InChI=1S/C16H20ClN3O3S/c1-10(18-14(21)23-16(2,3)4)13-19-20-15(22-13)24-9-11-6-5-7-12(17)8-11/h5-8,10H,9H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKey
XBYHTMDHSDKWBW-JTQLQIEISA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)Cl)C
Isomeric Smiles
c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.52299
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.751689
LogD (pH = 7.4)
3.751686
Log P
3.751689
Molar Refractivity
95.8497
Polarizability
36.681213
Polar Surface Area
77.25
Rotatable Bonds
7
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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