Molecule

ID:6224

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₃NO₂
Molecular Mass
247.2136896
Exact Mass
247.08201329
Charge
0
InChI
InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
InChIKey
VXIZYDKGLBPCAQ-VIFPVBQESA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)CC(F)(F)F
Isomeric Smiles
FC(F)(F)Cc1ccc(cc1)C[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1360514
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.03665203
LogD (pH = 7.4)
-0.040171206
Log P
-0.036647107
Molar Refractivity
55.5418
Polarizability
20.87176
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.9
LOG S
-2.83
Solubility (Water)
3.63e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation