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C15H16N2O5 | Cheminformatics

(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol

Molecular Formula : C15H16N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol

MolecularFormula : C15H16N2O5

Smiles : [O-][N+](c1c(/C=C2\N(CC3)CCC3C2O)cc2OCOc2c1)=O

InChI : InChI=1S/C15H16N2O5/c18-15-9-1-3-16(4-2-9)12(15)5-10-6-13-14(22-8-21-13)7-11(10)17(19)20/h5-7,9,15,18H,1-4,8H2/t15-/m0/s1

InChIK : LKFUYMGWPXKBAO-HNNXBMFYSA-N

TotalMolweight : 304.301

Molweight : 304.301

MonoisotopicMass : 304.105923

CLogP : 0.5249

CLogS : -3.789

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 211.59

Relative PSA : 0.31698

PolarSurfaceArea : 87.75

Druglikeness : -0.11

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 5

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 12

Symmetricatoms : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

Request More Details | (2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol


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