Molecule
ID:6481
General Information
Molecular Formula
C₄H₇F₂NO₂
Molecular Mass
139.1006864
Exact Mass
139.04448491
Charge
0
InChI
InChI=1S/C4H7F2NO2/c5-4(6,1-2-7)3(8)9/h1-2,7H2,(H,8,9)
InChIKey
IVOHCVBJBZUONM-UHFFFAOYSA-N
Canonic Smiles
NCCC(C(=O)O)(F)F
Isomeric Smiles
C(CC(C(=O)O)(F)F)N
Calculated Properties
JChem
Acid pKa
2.552561
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1351519
LogD (pH = 7.4)
-2.13568
Log P
-2.1348996
Molar Refractivity
25.2734
Polarizability
9.98632
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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