Molecule

ID:3497

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂F₂N₂O₂
Molecular Mass
182.1684864
Exact Mass
182.08668407
Charge
0
InChI
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
InChIKey
VLCYCQAOQCDTCN-ZCFIWIBFSA-N
Canonic Smiles
NCCC[C@](C(=O)O)(C(F)F)N
Isomeric Smiles
NCCC[C@@](N)(C(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1902723
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.6604857
LogD (pH = 7.4)
-3.131913
Log P
-2.9084373
Molar Refractivity
37.7336
Polarizability
15.039927
Polar Surface Area
89.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.05
LOG S
-0.56
Solubility (Water)
5.00e+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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