Molecule

ID:38893

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₂N₂O₆S
Molecular Mass
500.60708
Exact Mass
500.19810775
Charge
0
InChI
InChI=1S/C26H32N2O6S/c1-26(2,3)34-24(31)27-13-8-14-35-16-22(23(29)30)28-25(32)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-22H,8,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1
InChIKey
VODQCWHZYBQNRK-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CSCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6399167
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2753375
LogD (pH = 7.4)
0.8034835
Log P
4.1321735
Molar Refractivity
134.6918
Polarizability
53.698235
Polar Surface Area
113.96
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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