Molecule
ID:38888
General Information
Molecular Formula
C₃₈H₃₆N₂O₈S₂
Molecular Mass
712.83104
Exact Mass
712.19130812
Charge
0
InChI
InChI=1S/C38H36N2O8S2/c41-35(42)33(39-37(45)47-21-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)17-19-49-50-20-18-34(36(43)44)40-38(46)48-22-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,31-34H,17-22H2,(H,39,45)(H,40,46)(H,41,42)(H,43,44)/t33-,34-/m0/s1
InChIKey
NCFXZAOAWVFTCF-HEVIKAOCSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCSSCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CCSSCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.3913212
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.840118
LogD (pH = 7.4)
-0.16457267
Log P
6.452495
Molar Refractivity
192.5414
Polarizability
77.10829
Polar Surface Area
151.26
Rotatable Bonds
17
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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