Molecule

ID:33094

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆F₃N₃O₃
Molecular Mass
331.2903496
Exact Mass
331.11437605
Charge
0
InChI
InChI=1S/C12H15N3O.C2HF3O2/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15;3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-9H2;(H,6,7)
InChIKey
QSZRZVCPKNMIIP-UHFFFAOYSA-N
Canonic Smiles
C1NCCN(CC1)c1nc2c(o1)cccc2.OC(=O)C(F)(F)F
Isomeric Smiles
c1(nc2c(o1)cccc2)N1CCCNCC1.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5248723
LogD (pH = 7.4)
-0.37209082
Log P
1.6361907
Molar Refractivity
62.2458
Polarizability
24.971312
Polar Surface Area
41.3
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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