Molecule

ID:97019

General Information
Structure
Molecular Formula
C₅H₈FNO₄
Molecular Mass
165.1197232
Exact Mass
165.04373596
Charge
0
InChI
InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/t2-,3+/m1/s1
InChIKey
JPSHPWJJSVEEAX-GBXIJSLDSA-N
Canonic Smiles
OC(=O)[C@H](C[C@H](C(=O)O)F)N
Isomeric Smiles
OC(=O)[C@H](C[C@H](C(=O)O)F)N
Calculated Properties
JChem
Acid pKa
1.7786096
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-5.10562
LogD (pH = 7.4)
-6.579975
Log P
-3.3532505
Molar Refractivity
31.0442
Polarizability
12.607549
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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