Molecule

ID:98520

General Information
Structure
Molecular Formula
C₅H₈FNO₂
Molecular Mass
133.1209232
Exact Mass
133.05390672
Charge
0
InChI
InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
InChIKey
ZIWHMENIDGOELV-IMJSIDKUSA-N
Canonic Smiles
OC(=O)[C@@H]1C[C@@H](CN1)F
Isomeric Smiles
F[C@H]1C[C@H](NC1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6705203
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8249822
LogD (pH = 7.4)
-2.8271034
Log P
-2.8250058
Molar Refractivity
27.6901
Polarizability
11.141604
Polar Surface Area
49.33
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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