Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C18H16NO3Br | Cheminformatics
Menu

(E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one

Molecular Formula : C18H16NO3Br | Mutagenic : low | Tumorigenic : low | Reproductive Effective : none |
(E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C18H16NO3Br

Smiles : Nc1ccc(/C=C/C(c(cc2OCCCOc2c2)c2Br)=O)cc1

InChI : InChI=1S/C18H16BrNO3/c19-15-11-18-17(22-8-1-9-23-18)10-14(15)16(21)7-4-12-2-5-13(20)6-3-12/h2-7,10-11H,1,8-9,20H2

InChIK : PIANCCMWULSMRP-UHFFFAOYSA-N

TotalMolweight : 374.233

Molweight : 374.233

MonoisotopicMass : 373.031355

CLogP : 3.6725

CLogS : -5.202

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 252.2

Relative PSA : 0.19155

PolarSurfaceArea : 61.55

Druglikeness : -1.9663

Mutagenic : low

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 2

Amines : 1

Aromatic Amines : 1

StereoCon :

Click to Load Molecule:
1 - (E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
2 - (E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (E)-3-(4-aminophenyl)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments