Molecule

ID:136688

General Information
Structure
MolImage
Molecular Formula
C₂₃H₅₀N₃O₈P
Molecular Mass
527.632161
Exact Mass
527.33355221
Charge
0
InChI
InChI=1S/3C6H13N.C5H11O8P/c3*7-6-4-2-1-3-5-6;1-11-5(12-2,4(6)7)3-13-14(8,9)10/h3*6H,1-5,7H2;3H2,1-2H3,(H,6,7)(H2,8,9,10)
InChIKey
KDLGSQCPSVLOIB-UHFFFAOYSA-N
Canonic Smiles
NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.COC(C(=O)O)(COP(=O)(O)O)OC
Isomeric Smiles
COC(COP(=O)(O)O)(C(=O)O)OC.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N
Calculated Properties
JChem
Acid pKa
0.72942287
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-5.3099184
LogD (pH = 7.4)
-7.713585
Log P
-0.39354733
Molar Refractivity
42.3012
Polarizability
17.343203
Polar Surface Area
122.52
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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