Molecule

ID:99652

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO
Molecular Mass
203.1611296
Exact Mass
203.05579854
Charge
0
InChI
InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3
InChIKey
QQGVWMIRCZEUBB-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccc(c1)C(F)(F)F)\C
Isomeric Smiles
N(=C(\c1cc(ccc1)C(F)(F)F)/C)/O
Calculated Properties
JChem
Acid pKa
7.479617
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4136925
LogD (pH = 7.4)
2.156695
Log P
2.4182217
Molar Refractivity
46.2562
Polarizability
16.609802
Polar Surface Area
32.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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