Molecule

ID:2272

General Information
Structure
Molecular Formula
C₆H₁₂FNO₂
Molecular Mass
149.1633832
Exact Mass
149.08520685
Charge
0
InChI
InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKey
FHOARJRQRXAPOF-WHFBIAKZSA-N
Canonic Smiles
FC[C@H](C[C@@H](C(=O)O)N)C
Isomeric Smiles
C[C@H](CF)C[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5212307
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0544872
LogD (pH = 7.4)
-2.0572073
Log P
-2.0543141
Molar Refractivity
34.3305
Polarizability
13.634296
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.36
LOG S
-0.38
Solubility (Water)
6.20e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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