Molecule

ID:55485

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄F₃N₃O₃
Molecular Mass
281.2316696
Exact Mass
281.09872598
Charge
0
InChI
InChI=1S/C8H13N3O.C2HF3O2/c1-6-10-11-8(12-6)7-2-4-9-5-3-7;3-2(4,5)1(6)7/h7,9H,2-5H2,1H3;(H,6,7)
InChIKey
CKWQMFVRFSLASW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.Cc1nnc(o1)C1CCNCC1
Isomeric Smiles
N1CCC(CC1)c1nnc(o1)C.C(=O)(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.8993485
LogD (pH = 7.4)
-3.019118
Log P
-0.6956071
Molar Refractivity
46.2966
Polarizability
17.153173
Polar Surface Area
50.95
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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