Molecule

ID:100690

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁FN₂O₂
Molecular Mass
222.2156432
Exact Mass
222.08045582
Charge
0
InChI
InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKey
YMEXGEAJNZRQEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1ccc(c2)F)N
Isomeric Smiles
[nH]1c2c(ccc(c2)F)c(c1)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.1251693
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.9433144
LogD (pH = 7.4)
-0.9472128
Log P
-0.94332254
Molar Refractivity
56.4192
Polarizability
22.751904
Polar Surface Area
79.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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