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C18H11N3O5Cl2 | Cheminformatics
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(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

Molecular Formula : C18H11N3O5Cl2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.

MolName : (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

MolecularFormula : C18H11N3O5Cl2

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(c(Cl)ccc1)c1Cl

InChI : InChI=1S/C18H11Cl2N3O5/c19-12-2-1-3-13(20)11(12)6-10(9-21)18(24)22-14-7-16-17(28-5-4-27-16)8-15(14)23(25)26/h1-3,6-8H,4-5H2,(H,22,24)

InChIK : JMYBHVHAUBLVGA-UHFFFAOYSA-N

TotalMolweight : 420.207

Molweight : 420.207

MonoisotopicMass : 419.007576

CLogP : 3.2575

CLogS : -5.884

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 297.18

Relative PSA : 0.29773

PolarSurfaceArea : 117.17

Druglikeness : -13.825

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
2 - (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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