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C18H12N3O5Br | Cheminformatics

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

Molecular Formula : C18H12N3O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.

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

MolecularFormula : C18H12N3O5Br

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(cccc1)c1Br

InChI : InChI=1S/C18H12BrN3O5/c19-13-4-2-1-3-11(13)7-12(10-20)18(23)21-14-8-16-17(27-6-5-26-16)9-15(14)22(24)25/h1-4,7-9H,5-6H2,(H,21,23)

InChIK : FQROEMOOYJRRQJ-UHFFFAOYSA-N

TotalMolweight : 430.213

Molweight : 430.213

MonoisotopicMass : 428.996033

CLogP : 2.7707

CLogS : -5.246

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 284.97

Relative PSA : 0.31049

PolarSurfaceArea : 117.17

Druglikeness : -15.693

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.51852

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Amides : 1

AcidicOxygens : 1

StereoCon :

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