Molecule

ID:103762

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆N₄O₉
Molecular Mass
418.39904
Exact Mass
418.16997843
Charge
0
InChI
InChI=1S/C16H26N4O9/c1-7(2)13(17)15(27)18-6-10(21)19-9(5-12(24)25)14(26)20-8(16(28)29)3-4-11(22)23/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29)
InChIKey
UNOPRHLQSPTPBF-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)NC(C(=O)O)CCC(=O)O)CC(=O)O)CNC(=O)C(C(C)C)N
Isomeric Smiles
CC(C)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8000515
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-8.786546
LogD (pH = 7.4)
-11.82625
Log P
-5.404108
Molar Refractivity
93.716995
Polarizability
37.32312
Polar Surface Area
225.22
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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