Molecule

ID:72953

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₈N₄O₁₅S
Molecular Mass
582.57712
Exact Mass
582.20543754
Charge
0
InChI
InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1
InChIKey
OOYGSFOGFJDDHP-KMCOLRRFSA-N
Canonic Smiles
OS(=O)(=O)O.OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
Isomeric Smiles
[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)N)O)CO)N)N)CN)O)O.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
12.109839
H Acceptors
15
H Donor
11
LogD (pH = 5.5)
-18.059649
LogD (pH = 7.4)
-12.666778
Log P
-7.0609136
Molar Refractivity
106.1345
Polarizability
45.27121
Polar Surface Area
282.61
Rotatable Bonds
6
Lipinski's Rule of Five
false
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
No Data Available
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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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