Molecule
ID:121967
General Information
Molecular Formula
C₂₀H₂₉N₃O₃S
Molecular Mass
391.52756
Exact Mass
391.1929628
Charge
0
InChI
InChI=1S/C20H29N3O3S/c1-13(2)10-16(21-18(24)26-20(4,5)6)17-22-23-19(25-17)27-12-15-9-7-8-14(3)11-15/h7-9,11,13,16H,10,12H2,1-6H3,(H,21,24)/t16-/m0/s1
InChIKey
YSXWURXGUGOJFQ-INIZCTEOSA-N
Canonic Smiles
CC(C[C@@H](c1nnc(o1)SCc1cccc(c1)C)NC(=O)OC(C)(C)C)C
Isomeric Smiles
c1(oc(nn1)SCc1cc(ccc1)C)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
13.070497
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.915176
LogD (pH = 7.4)
4.915175
Log P
4.915176
Molar Refractivity
109.7597
Polarizability
42.0444
Polar Surface Area
77.25
Rotatable Bonds
9
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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