Molecule

ID:12168

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀F₃NO₂
Molecular Mass
233.1871096
Exact Mass
233.06636323
Charge
0
InChI
InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKey
BURBNIPKSRJAIQ-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)N
Isomeric Smiles
[C@@H](N)(C(=O)O)Cc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.8573542
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30705118
LogD (pH = 7.4)
-0.31077167
Log P
-0.30710033
Molar Refractivity
51.09
Polarizability
19.134409
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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