Molecule

ID:73031

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₄Cl₂N₂O₅S
Molecular Mass
461.44396
Exact Mass
460.15654856
Charge
0
InChI
InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9?,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1
InChIKey
AUODDLQVRAJAJM-XYMUTOOVSA-N
Canonic Smiles
CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(Cl)C)C.Cl
Isomeric Smiles
[C@H]1([C@H]([C@H]([C@H](O[C@@H]1SC)[C@@H](C(C)Cl)NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)O)O)O.Cl
Calculated Properties
JChem
Acid pKa
12.163722
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.0028338
LogD (pH = 7.4)
0.65432453
Log P
1.0377376
Molar Refractivity
105.7173
Polarizability
42.705715
Polar Surface Area
102.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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