Molecule

ID:133808

General Information
Structure
MolImage
Molecular Formula
C₃₀H₆₆N₄O₁₂P₂
Molecular Mass
736.812162
Exact Mass
736.41524683
Charge
0
InChI
InChI=1S/4C6H13N.C6H14O12P2/c4*7-6-4-2-1-3-5-6;7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h4*6H,1-5,7H2;3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t;;;;3-,5-,6-/m....1/s1
InChIKey
NVWGDAYGDKPKLQ-CBCSRFDDSA-N
Canonic Smiles
O[C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1
Isomeric Smiles
C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.0062538
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-8.369056
LogD (pH = 7.4)
-10.380598
Log P
-3.514164
Molar Refractivity
59.3076
Polarizability
24.558372
Polar Surface Area
211.28
Rotatable Bonds
9
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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