Molecule
ID:121978
General Information
Molecular Formula
C₂₄H₂₄Cl₂N₄O₃S
Molecular Mass
519.44336
Exact Mass
518.09461701
Charge
0
InChI
InChI=1S/C24H24Cl2N4O3S/c1-24(2,3)33-22(31)28-20(11-14-12-27-19-10-5-4-7-15(14)19)21-29-30-23(32-21)34-13-16-17(25)8-6-9-18(16)26/h4-10,12,20,27H,11,13H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKey
BVXYFZFPACOULF-FQEVSTJZSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1c(Cl)cccc1Cl)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1(oc(nn1)SCc1c(Cl)cccc1Cl)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.023834
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.1108217
LogD (pH = 7.4)
6.110813
Log P
6.110822
Molar Refractivity
136.36
Polarizability
53.30202
Polar Surface Area
93.04
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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