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C22H17N2O2F3 | Cheminformatics

(E)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide

Molecular Formula : C22H17N2O2F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide

MolecularFormula : C22H17N2O2F3

Smiles : O=C(/C=C/C1=Cc(cccc2CC3)c2N3C1=O)NCc1cccc(C(F)(F)F)c1

InChI : InChI=1S/C22H17F3N2O2/c23-22(24,25)18-6-1-3-14(11-18)13-26-19(28)8-7-17-12-16-5-2-4-15-9-10-27(20(15)16)21(17)29/h1-8,11-12H,9-10,13H2,(H,26,28)

InChIK : RPJXCJDSWADELU-UHFFFAOYSA-N

TotalMolweight : 398.383

Molweight : 398.383

MonoisotopicMass : 398.124212

CLogP : 3.592

CLogS : -4.741

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 285.23

Relative PSA : 0.14406

PolarSurfaceArea : 49.41

Druglikeness : -3.75

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.55172

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 2

StereoCon :

Request More Details | (E)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide


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