Molecule

ID:12783

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃N₃O₂
Molecular Mass
291.2695496
Exact Mass
291.11946143
Charge
0
InChI
InChI=1S/C10H15N3.C2HF3O2/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13;3-2(4,5)1(6)7/h1-4,11H,5-9H2;(H,6,7)
InChIKey
WHWZMZPDKCRSCS-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)Cc1ccccn1.OC(=O)C(F)(F)F
Isomeric Smiles
c1cnc(cc1)CN1CCNCC1.O=C(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.8980794
LogD (pH = 7.4)
-1.5655719
Log P
0.24251369
Molar Refractivity
52.677
Polarizability
20.972244
Polar Surface Area
28.16
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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