Molecule

ID:130589

General Information
Structure
MolImage
Molecular Formula
C₁₄H₅₉N₆O₁₈P₃
Molecular Mass
692.568943
Exact Mass
692.30986897
Charge
0
InChI
InChI=1S/2C7H19N3.3H3O4P.6H2O/c2*8-4-1-2-6-10-7-3-5-9;3*1-5(2,3)4;;;;;;/h2*10H,1-9H2;3*(H3,1,2,3,4);6*1H2
InChIKey
UYNKOICVVIGVMD-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.NCCCNCCCCN.NCCCNCCCCN.O.O.O.O.O.O
Isomeric Smiles
C(CCNCCCN)CN.C(CCNCCCN)CN.O.O.O.O.O.O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-10.062785
LogD (pH = 7.4)
-7.799325
Log P
-1.1495639
Molar Refractivity
44.9684
Polarizability
18.22489
Polar Surface Area
64.07
Rotatable Bonds
14
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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