Molecule

ID:64180

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅F₃N₂O₂
Molecular Mass
252.2335096
Exact Mass
252.10856239
Charge
0
InChI
InChI=1S/C7H12N2O.C3H3F3O/c1-5(2)7-3-6(4-8)10-9-7;1-2(7)3(4,5)6/h3,5H,4,8H2,1-2H3;1H3
InChIKey
IHNYVKSNAHBGAM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(F)(F)F.NCc1onc(c1)C(C)C
Isomeric Smiles
n1c(cc(o1)CN)C(C)C.O=C(C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4274963
LogD (pH = 7.4)
0.2491784
Log P
0.7584531
Molar Refractivity
39.6438
Polarizability
15.12168
Polar Surface Area
52.05
Rotatable Bonds
3
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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