Molecule

ID:131955

General Information
Structure
MolImage
Molecular Formula
C₁₇H₄₁N₂O₈P
Molecular Mass
432.489801
Exact Mass
432.26005291
Charge
0
InChI
InChI=1S/2C6H13N.C5H13O7P.H2O/c2*7-6-4-2-1-3-5-6;1-10-5(3-6,11-2)4-12-13(7,8)9;/h2*6H,1-5,7H2;6H,3-4H2,1-2H3,(H2,7,8,9);1H2
InChIKey
VLAXTWUGYVRHHC-UHFFFAOYSA-N
Canonic Smiles
NC1CCCCC1.NC1CCCCC1.COC(COP(=O)(O)O)(OC)CO.O
Isomeric Smiles
COC(CO)(COP(=O)(O)O)OC.C1CCC(CC1)N.C1CCC(CC1)N.O
Calculated Properties
JChem
Acid pKa
0.92237175
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.370688
LogD (pH = 7.4)
-4.658096
Log P
-0.8660111
Molar Refractivity
42.3587
Polarizability
17.273941
Polar Surface Area
105.45
Rotatable Bonds
6
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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