Molecule

ID:3452

General Information
Structure
Molecular Formula
C₁₂H₁₁F₃N₂O₂
Molecular Mass
272.2231496
Exact Mass
272.07726226
Charge
0
InChI
InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1
InChIKey
YODXEQNROKSLLQ-GMSGAONNSA-N
Canonic Smiles
C[C@H]([C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)C#N)O
Isomeric Smiles
c1cc(ccc1NC(=O)[C@H](C#N)[C@H](O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.020008
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.717772
LogD (pH = 7.4)
1.7177619
Log P
1.7177721
Molar Refractivity
62.9861
Polarizability
22.480118
Polar Surface Area
73.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.01
LOG S
-3.7
Solubility (Water)
5.40e-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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