Molecule

ID:73258

General Information
Structure
MolImage
Molecular Formula
C₃₄H₆₄Cl₂N₂O₆S
Molecular Mass
699.85276
Exact Mass
698.38621414
Charge
0
InChI
InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H
InChIKey
GTNDZRUWKHDICY-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(C1O)O)C(C(Cl)C)NC(=O)C1CC(CN1C)CCC.Cl
Isomeric Smiles
C1(C(OC(C(C1O)OC(=O)CCCCCCCCCCCCCCC)SC)C(C(C)Cl)NC(=O)C1N(CC(C1)CCC)C)O.Cl
Calculated Properties
JChem
Acid pKa
12.210342
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
5.9182205
LogD (pH = 7.4)
7.5753775
Log P
7.9587917
Molar Refractivity
179.3087
Polarizability
72.23234
Polar Surface Area
108.33
Rotatable Bonds
23
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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