Molecule

ID:35682

General Information
Structure
Molecular Formula
C₁₂H₁₂FNO₃
Molecular Mass
237.2269832
Exact Mass
237.08012147
Charge
0
InChI
InChI=1S/C12H12FNO3/c13-10-4-2-1-3-9(10)5-6-11(15)14-8-7-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+
InChIKey
KSYXOZDWGJDYTB-AATRIKPKSA-N
Canonic Smiles
OC(=O)CCNC(=O)/C=C/c1ccccc1F
Isomeric Smiles
C(=C\C(=O)NCCC(=O)O)/c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
3.9404728
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.15699168
LogD (pH = 7.4)
-1.7821299
Log P
1.4105177
Molar Refractivity
60.7792
Polarizability
22.666597
Polar Surface Area
66.4
Rotatable Bonds
5
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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