Molecule

ID:53282

General Information
Structure
Molecular Formula
C₁₆H₃₁N₂O₈P
Molecular Mass
410.399701
Exact Mass
410.18180259
Charge
0
InChI
InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15?;/m0./s1
InChIKey
PGZUMBJQJWIWGJ-IFAKAUOZSA-N
Canonic Smiles
OP(=O)(O)O.CCOC(=O)C1=C[C@H](C([C@H](C1)N)NC(=O)C)OC(CC)CC
Isomeric Smiles
C1(=C[C@H](C([C@H](C1)N)NC(=O)C)OC(CC)CC)C(=O)OCC.P(=O)(O)(O)O
Calculated Properties
JChem
Acid pKa
14.033634
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8032612
LogD (pH = 7.4)
-0.7199175
Log P
1.1625985
Molar Refractivity
84.2034
Polarizability
33.440342
Polar Surface Area
90.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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