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C26H17N2O6Br | Cheminformatics

6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

Molecular Formula : C26H17N2O6Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is not a drug-like molecule.

MolName : 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

MolecularFormula : C26H17N2O6Br

Smiles : [O-][N+](c1c(/C=C/C(C2=C(c3ccccc3)c(cc(cc3)Br)c3NC2=O)=O)cc2OCCOc2c1)=O

InChI : InChI=1S/C26H17BrN2O6/c27-17-7-8-19-18(13-17)24(15-4-2-1-3-5-15)25(26(31)28-19)21(30)9-6-16-12-22-23(35-11-10-34-22)14-20(16)29(32)33/h1-9,12-14H,10-11H2,(H,28,31)

InChIK : ALJYKMCZEQCDCE-UHFFFAOYSA-N

TotalMolweight : 533.333

Molweight : 533.333

MonoisotopicMass : 532.026999

CLogP : 3.8422

CLogS : -6.679

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 351.98

Relative PSA : 0.2499

PolarSurfaceArea : 110.45

Druglikeness : -10.272

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.42857

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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