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C18H16NO5Br | Cheminformatics
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(E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one

Molecular Formula : C18H16NO5Br | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |
(E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one

MolecularFormula : C18H16NO5Br

Smiles : [O-][N+](c1ccc(/C=C/C(C(C(C2)Br)=CC3=C2OCCCO3)=O)cc1)=O

InChI : InChI=1S/C18H16BrNO5/c19-15-11-18-17(24-8-1-9-25-18)10-14(15)16(21)7-4-12-2-5-13(6-3-12)20(22)23/h2-7,10,15H,1,8-9,11H2/t15-/m0/s1

InChIK : HGCFFFRSTVJXMV-HNNXBMFYSA-N

TotalMolweight : 406.231

Molweight : 406.231

MonoisotopicMass : 405.021185

CLogP : 2.369

CLogS : -4.743

H Acceptors : 6

TotalSurfaceArea : 267.98

Relative PSA : 0.23681

PolarSurfaceArea : 81.35

Druglikeness : -10.094

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : sec./tert. alkyl-bromide/iodide; aromatic nitro

Shape Index : 0.6

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon : racemate

Click to Load Molecule:
1 - (E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one
2 - (E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one
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