Molecule

ID:43445

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂O₃
Molecular Mass
302.2491296
Exact Mass
302.08782695
Charge
0
InChI
InChI=1S/C13H13F3N2O3/c14-13(15,16)10-3-5-17(6-4-10)12-2-1-11(18(20)21)7-9(12)8-19/h1-2,7-8,10H,3-6H2
InChIKey
ATRAYESSMUNAEM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1N1CCC(CC1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
C1C(CCN(C1)c1ccc(cc1C=O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1484556
LogD (pH = 7.4)
3.1484559
Log P
3.1484559
Molar Refractivity
71.9438
Polarizability
25.04588
Polar Surface Area
66.13
Rotatable Bonds
4
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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