Molecule
ID:119546
General Information
Molecular Formula
C₁₈H₃₅ClN₂O₆S
Molecular Mass
442.9983
Exact Mass
442.19043553
Charge
0
InChI
InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9?,10-,11+,12?,13+,14-,15-,16-,18-;/m1./s1
InChIKey
POUMFISTNHIPTI-GQYOKNPUSA-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@H](O)C)C.Cl
Isomeric Smiles
[C@@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)SC)[C@@H](NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)[C@H](O)C.Cl
Calculated Properties
JChem
Acid pKa
12.365502
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.7498562
LogD (pH = 7.4)
-0.99001026
Log P
-0.3168542
Molar Refractivity
102.6663
Polarizability
41.491238
Polar Surface Area
122.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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