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

C26H18N4O4 | Cheminformatics
Menu

(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile

Molecular Formula : C26H18N4O4 | Mutagenic : none | Tumorigenic : low | Reproductive Effective : low |
(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile is a drug-like molecule.

MolName : (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile

MolecularFormula : C26H18N4O4

Smiles : N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2

InChI : InChI=1S/C26H18N4O4/c27-16-20(18-6-9-23(10-7-18)30(31)32)14-21-17-29(22-4-2-1-3-5-22)28-26(21)19-8-11-24-25(15-19)34-13-12-33-24/h1-11,14-15,17H,12-13H2

InChIK : SNXVPTZFTSRECX-UHFFFAOYSA-N

TotalMolweight : 450.453

Molweight : 450.453

MonoisotopicMass : 450.132806

CLogP : 3.3088

CLogS : -5.784

H Acceptors : 8

TotalSurfaceArea : 344.61

Relative PSA : 0.23743

PolarSurfaceArea : 105.89

Druglikeness : -14.011

Mutagenic : none

Tumorigenic : low

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.47059

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 5

Symmetricatoms : 4

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
2 - (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile


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