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

C21H15N3O5S | Cheminformatics
Menu

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one

Molecular Formula : C21H15N3O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one

MolecularFormula : C21H15N3O5S

Smiles : [O-][N+](c(cc(/C=C/C(c(cc1)cc2c1OCCO2)=O)cc1)c1Sc1ncccn1)=O

InChI : InChI=1S/C21H15N3O5S/c25-17(15-4-6-18-19(13-15)29-11-10-28-18)5-2-14-3-7-20(16(12-14)24(26)27)30-21-22-8-1-9-23-21/h1-9,12-13H,10-11H2

InChIK : XLDMTWDTJOBSPO-UHFFFAOYSA-N

TotalMolweight : 421.432

Molweight : 421.432

MonoisotopicMass : 421.073242

CLogP : 2.861

CLogS : -5.033

H Acceptors : 8

TotalSurfaceArea : 309.73

Relative PSA : 0.33219

PolarSurfaceArea : 132.43

Druglikeness : -11.399

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 2

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one


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