Molecule

ID:566

General Information
Structure
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Molecular Formula
C₁₈H₃₇N₅O₉
Molecular Mass
467.51448
Exact Mass
467.25912779
Charge
0
InChI
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
InChIKey
NLVFBUXFDBBNBW-PBSUHMDJSA-N
Canonic Smiles
NC[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](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H]([C@H](O1)O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H]([C@H](C[C@H]1N)O)CN)N)N)O)N)O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-12.43
LogD (pH = 5.5)
-19.68
Log P
-6.48
Rotatable Bonds
6
H Donor
10
H Acceptors
14
Lipinski's Rule of Five
false
Acid pKa
9.50
Polar Surface Area
268.17
Polarizability
47.44
Molar Refractivity
106.69
LOG S
-0.02
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
No Data Available
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Molecule Details
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References
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Bioactivity
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