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

C21H21N2O3Cl2 | Cheminformatics
Menu

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one

Molecular Formula : C21H21N2O3Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one

MolecularFormula : C21H21N2O3Cl2

Smiles : O=C(/C=C/c(ccc(Cl)c1)c1Cl)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C21H20Cl2N2O3/c22-17-4-2-16(18(23)12-17)3-6-21(26)25-9-7-24(8-10-25)13-15-1-5-19-20(11-15)28-14-27-19/h1-6,11-12H,7-10,13-14H2/p+1

InChIK : DBXFMQNJWDFZCJ-UHFFFAOYSA-O

TotalMolweight : 420.315

Molweight : 420.315

MonoisotopicMass : 419.092922

CLogP : 2.4043

CLogS : -4.704

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 318.31

Relative PSA : 0.17021

PolarSurfaceArea : 43.21

Druglikeness : 1.6881

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
2 - (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one


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