Molecule

ID:133451

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄BrN₂NaO₁₄P₃
Molecular Mass
570.027513
Exact Mass
568.87389431
Charge
0
InChI
InChI=1S/C9H14BrN2O14P3.Na/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);
InChIKey
PLQOGWBVMURSAR-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(Br)c(=O)[nH]c1=O.[Na]
Isomeric Smiles
c1c(c(=O)[nH]c(=O)n1C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)Br.[Na]
Calculated Properties
JChem
Acid pKa
0.89528275
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-8.334284
LogD (pH = 7.4)
-9.154934
Log P
-1.6562735
Molar Refractivity
91.2829
Polarizability
37.52471
Polar Surface Area
238.69
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation