Molecule
ID:122511
General Information
Molecular Formula
C₁₇H₁₉ClN₂O₄S
Molecular Mass
382.86176
Exact Mass
382.07540578
Charge
0
InChI
InChI=1S/C17H19ClN2O4S/c1-4-23-16(22)14-13(20-12(21)7-18)10-5-9-8-24-17(2,3)6-11(9)19-15(10)25-14/h5H,4,6-8H2,1-3H3,(H,20,21)
InChIKey
WLERAZUPABZOAS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1NC(=O)CCl)cc1c(n2)CC(OC1)(C)C
Isomeric Smiles
c1(c(c2c(s1)nc1c(c2)COC(C1)(C)C)NC(=O)CCl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.923916
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.559405
LogD (pH = 7.4)
3.5593548
Log P
3.559479
Molar Refractivity
96.7239
Polarizability
37.120636
Polar Surface Area
77.52
Rotatable Bonds
5
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
No Data Available
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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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