Molecule

ID:100168

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClF₆N₅OP
Molecular Mass
413.6868802
Exact Mass
413.06069376
Charge
0
InChI
InChI=1S/C11H15ClN5O.F6P/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
InChIKey
ZHHGTMQHUWDEJF-UHFFFAOYSA-N
Canonic Smiles
F[P-](F)(F)(F)(F)F.Clc1ccc2c(c1)n(nn2)OC(=[N+](C)C)N(C)C
Isomeric Smiles
[P-](F)(F)(F)(F)(F)F.n1(c2cc(ccc2nn1)Cl)OC(=[N+](C)C)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6410077
LogD (pH = 7.4)
-1.6410073
Log P
-1.6410073
Molar Refractivity
92.0318
Polarizability
27.700012
Polar Surface Area
46.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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