Molecule
ID:95816
General Information
Molecular Formula
C₁₀H₆F₁₃N₅O
Molecular Mass
459.1667816
Exact Mass
459.0364767
Charge
0
InChI
InChI=1S/C10H6F13N5O/c11-5(12,1-29-4-27-2(24)26-3(25)28-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1H2,(H4,24,25,26,27,28)
InChIKey
YPGCCGOAPJDVQF-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(COc1nc(N)nc(n1)N)F
Isomeric Smiles
n1c(nc(nc1OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N)N
Calculated Properties
JChem
Acid pKa
15.202204
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.3407626
LogD (pH = 7.4)
4.5317874
Log P
4.534877
Molar Refractivity
67.0137
Polarizability
23.386082
Polar Surface Area
99.94
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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