Molecule

ID:131199

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇FN₃O₈P
Molecular Mass
417.2829442
Exact Mass
417.07372937
Charge
0
InChI
InChI=1S/C15H17FN3O8P/c16-10-6-19(15(22)18-14(10)21)13-5-11(20)12(26-13)7-25-28(23,24)27-9-3-1-8(17)2-4-9/h1-4,6,11-13,20H,5,7,17H2,(H,23,24)(H,18,21,22)
InChIKey
PXZLZKCYKJOBQJ-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(Oc1ccc(cc1)N)O)n1cc(F)c(=O)[nH]c1=O
Isomeric Smiles
c1cc(ccc1N)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)F)O
Calculated Properties
JChem
Acid pKa
0.70429575
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.8523984
LogD (pH = 7.4)
-2.7632365
Log P
-0.47739288
Molar Refractivity
91.091
Polarizability
35.372677
Polar Surface Area
160.65
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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