Molecule

ID:73038

General Information
Structure
MolImage
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-DKEHCADZSA-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([C@@H]([C@H]([C@H](O[C@@H]1[C@@H]([C@@H](C)O)NC(=O)[C@@H]1C[C@H](CN1C)CCC)SC)O)O)O.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
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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