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C28H27NO3 | Cheminformatics

(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

Molecular Formula : C28H27NO3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

MolecularFormula : C28H27NO3

Smiles : O=C(C1CCN2CC1)/C2=C\c(cc1)cc(OCc2ccccc2)c1OCc1ccccc1

InChI : InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2

InChIK : RKAOPLBUCFQQNR-UHFFFAOYSA-N

TotalMolweight : 425.526

Molweight : 425.526

MonoisotopicMass : 425.199094

CLogP : 5.1015

CLogS : -5.351

H Acceptors : 4

TotalSurfaceArea : 333.6

Relative PSA : 0.10968

PolarSurfaceArea : 38.77

Druglikeness : 5.3445

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 7

Rings Closures : 5

Small Rings : 6

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 10

Symmetricatoms : 6

BasicNitrogens : 1

StereoCon :

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