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C26H17N3O8 | Cheminformatics

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

Molecular Formula : C26H17N3O8 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
6-nitro-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-nitro-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

MolecularFormula : C26H17N3O8

Smiles : [O-][N+](c(cc1)cc(C(c2ccccc2)=C2C(/C=C/c(cc3OCCOc3c3)c3[N+]([O-])=O)=O)c1NC2=O)=O

InChI : InChI=1S/C26H17N3O8/c30-21(9-6-16-12-22-23(37-11-10-36-22)14-20(16)29(34)35)25-24(15-4-2-1-3-5-15)18-13-17(28(32)33)7-8-19(18)27-26(25)31/h1-9,12-14H,10-11H2,(H,27,31)

InChIK : MVUBOJYNRURJJV-UHFFFAOYSA-N

TotalMolweight : 499.434

Molweight : 499.434

MonoisotopicMass : 499.101567

CLogP : 2.1954

CLogS : -6.305

H Acceptors : 11

H Donors : 1

TotalSurfaceArea : 357.02

Relative PSA : 0.33158

PolarSurfaceArea : 156.27

Druglikeness : -8.4821

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.43243

Fragments : 1

Non HAtoms : 37

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon :

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