Molecule

ID:5675

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃F₃N₂O₂
Molecular Mass
334.2925296
Exact Mass
334.09291233
Charge
0
InChI
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChIKey
ZDUDMCQPFKPISO-UHFFFAOYSA-N
Canonic Smiles
C=CCn1nc(c2c1c(ccc2)C(F)(F)F)c1ccc(cc1O)O
Isomeric Smiles
C=CCn1nc(c2c1c(C(F)(F)F)ccc2)c1ccc(O)cc1O
Calculated Properties
JChem
Acid pKa
8.407796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.454487
LogD (pH = 7.4)
4.4144983
Log P
4.455027
Molar Refractivity
95.1515
Polarizability
33.011143
Polar Surface Area
58.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.09
LOG S
-4.61
Solubility (Water)
8.29e-03 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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