Molecule
ID:40083
General Information
Molecular Formula
C₃H₆F₃NO
Molecular Mass
129.0810496
Exact Mass
129.04014848
Charge
0
InChI
InChI=1S/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2/t2-/m0/s1
InChIKey
RISHBQWFBUTROQ-REOHCLBHSA-N
Canonic Smiles
NC[C@@H](C(F)(F)F)O
Isomeric Smiles
[C@H](O)(CN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.221954
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.266696
LogD (pH = 7.4)
-2.1860847
Log P
-0.30069757
Molar Refractivity
21.3314
Polarizability
8.1587515
Polar Surface Area
46.25
Rotatable Bonds
2
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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