Molecule

ID:99747

General Information
Structure
Molecular Formula
C₈H₃F₁₄N₃
Molecular Mass
407.1071648
Exact Mass
407.01034219
Charge
0
InChI
InChI=1S/C8H3F14N3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22/h(H3,23,24,25)
InChIKey
BDVIKRZPWOTDRP-UHFFFAOYSA-N
Canonic Smiles
N=C(C(C(C(F)(F)F)(F)F)(F)F)NC(=N)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(=N)NC(=N)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.605824
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.161971
LogD (pH = 7.4)
4.161971
Log P
4.161971
Molar Refractivity
69.6682
Polarizability
18.188185
Polar Surface Area
59.73
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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