Molecule

ID:3256

General Information
Structure
Molecular Formula
C₁₅H₁₁F₃N₄O₂
Molecular Mass
336.2686496
Exact Mass
336.08341027
Charge
0
InChI
InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
InChIKey
PJUALJXOBAXGBO-UHFFFAOYSA-N
Canonic Smiles
[O-]c1ccc(cc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)OC(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1cc(OC(F)(F)F)ccc1[O-])C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
8.770726
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.93356264
LogD (pH = 7.4)
1.7151054
Log P
2.9166358
Molar Refractivity
108.1441
Polarizability
30.952589
Polar Surface Area
112.58
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-4.35
Solubility (Water)
1.76e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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