Molecule

ID:130264

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₈N₆O₈
Molecular Mass
396.39682
Exact Mass
396.19686189
Charge
0
InChI
InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5-,6+,7+,8+,9+,10-/m0/s1
InChIKey
FYIPKJHNWFVEIR-VTAUKWRXSA-N
Canonic Smiles
OC[C@@H]([C@@H](C[C@H]([C@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)N)CNC(=O)N)O)O)N)O)O)N
Isomeric Smiles
C([C@H]([C@H](CO)N)O)[C@H]([C@H]([C@H]([C@@H](C(=O)N[C@@H](CNC(=O)N)C(=O)N)O)O)N)O
Calculated Properties
JChem
Acid pKa
11.709006
H Acceptors
10
H Donor
11
LogD (pH = 5.5)
-13.428292
LogD (pH = 7.4)
-10.5015955
Log P
-7.83617
Molar Refractivity
88.8177
Polarizability
35.972546
Polar Surface Area
280.5
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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