Molecule

ID:17161

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁FN₂O₂
Molecular Mass
222.2156432
Exact Mass
222.08045582
Charge
0
InChI
InChI=1S/C11H11FN2O2/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16/h4-6H,1-3H2,(H,13,14)(H,15,16)
InChIKey
DNPLWCZFIHGTJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c([nH]1)ccc(c2)F
Isomeric Smiles
c12c([nH]c(n1)CCCC(=O)O)ccc(c2)F
Calculated Properties
JChem
Acid pKa
4.100594
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30770952
LogD (pH = 7.4)
-1.1911567
Log P
0.49685055
Molar Refractivity
55.1199
Polarizability
22.199484
Polar Surface Area
65.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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