Molecule
ID:119384
General Information
Molecular Formula
C₂₈H₃₀N₂O₆S₂
Molecular Mass
554.6776
Exact Mass
554.15452869
Charge
0
InChI
InChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)
InChIKey
KRLFWXIDUTYSLM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCC1C2SCC(C2=O)(C2(C1SCC2NC(=O)c1ccccc1)O)NC(=O)c1ccccc1
Isomeric Smiles
C12(C3(C(C(C(C1=O)SC2)CCCC(=O)OC)SCC3NC(=O)c1ccccc1)O)NC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.779717
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.6888604
LogD (pH = 7.4)
2.6888602
Log P
2.688862
Molar Refractivity
145.9777
Polarizability
56.82289
Polar Surface Area
121.8
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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