Molecule

ID:8227

General Information
Structure
MolImage
Molecular Formula
C₅H₇F₂NO₄
Molecular Mass
183.1101864
Exact Mass
183.03431415
Charge
0
InChI
InChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
InChIKey
LLRDKDQMMRICLM-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CC(C(=O)O)(F)F
Isomeric Smiles
C(=O)(C(CC(C(=O)O)N)(F)F)O
Calculated Properties
JChem
Acid pKa
1.5692201
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.996666
LogD (pH = 7.4)
-5.934322
Log P
-2.59324
Molar Refractivity
31.1033
Polarizability
12.590738
Polar Surface Area
100.62
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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