Molecule

ID:131515

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅IN₃O₁₃P₃
Molecular Mass
593.053453
Exact Mass
592.88624545
Charge
0
InChI
InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)
InChIKey
OOMLBPVHGFQCCL-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(I)c(nc1=O)N
Isomeric Smiles
c1c(c(nc(=O)n1C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)I
Calculated Properties
JChem
Acid pKa
0.8961463
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-8.555131
LogD (pH = 7.4)
-9.288628
Log P
-1.8783568
Molar Refractivity
99.0018
Polarizability
40.40541
Polar Surface Area
247.97
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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