Molecule

ID:80790

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₄N₆O₁₀S₃
Molecular Mass
758.84156
Exact Mass
758.14985432
Charge
0
InChI
InChI=1S/C32H34N6O10S3/c1-14-21(15(2)26(36(43)44)23(31(5,6)7)25(14)35(41)42)19(39)12-49-29-18(11-33)30(51-34-29)50-13-20(40)22-16(3)27(37(45)46)24(32(8,9)10)28(17(22)4)38(47)48/h12-13H2,1-10H3
InChIKey
PXPHEDVVQOZVGW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(nsc1SCC(=O)c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)SCC(=O)c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C)C(=O)CSc1nsc(c1C#N)SCC(=O)c1c(c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C)[N+](=O)[O-])C(C)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
14.097035
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
9.561354
LogD (pH = 7.4)
9.561355
Log P
9.561355
Molar Refractivity
199.6058
Polarizability
72.1304
Polar Surface Area
254.1
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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