Molecule

ID:133045

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈LiN₇O₇P
Molecular Mass
468.350981
Exact Mass
468.19478745
Charge
0
InChI
InChI=1S/C16H28N7O7P.Li/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-12(25)11(24)9(30-15)7-29-31(26,27)28;/h8-9,11-12,15,24-25H,1-7,17H2,(H,19,22)(H2,18,20,21)(H2,26,27,28);
InChIKey
QAANYDRGGFZBII-UHFFFAOYSA-N
Canonic Smiles
NCCCCCCNc1nc2c(n1C1OC(C(C1O)O)COP(=O)(O)O)ncnc2N.[Li]
Isomeric Smiles
[Li].c1nc(c2c(n1)n(c(n2)NCCCCCCN)C1C(C(C(O1)COP(=O)(O)O)O)O)N
Calculated Properties
JChem
Acid pKa
1.2364541
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-2.5314262
LogD (pH = 7.4)
-3.5532503
Log P
-2.595932
Molar Refractivity
110.3974
Polarizability
42.627537
Polar Surface Area
224.12
Rotatable Bonds
11
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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