Molecule

ID:73264

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₉N₂O₈P
Molecular Mass
408.383821
Exact Mass
408.16615253
Charge
0
InChI
InChI=1S/C16H28N2O4.HO4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-4-5(2)3/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H/t13-,14+,15+;/m0./s1
InChIKey
JBTFXCKJYNSRNQ-ONAKXNSWSA-N
Canonic Smiles
OOP(=O)=O.CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)NC(=O)C)OC(CC)CC
Isomeric Smiles
[C@@H]1([C@@H]([C@H](CC(=C1)C(=O)OCC)N)NC(=O)C)OC(CC)CC.P(=O)(=O)OO
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
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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