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C24H23N6O8 | Cheminformatics
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1-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide

Molecular Formula : C24H23N6O8 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
1-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide is not a drug-like molecule.

MolName : 1-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide

MolecularFormula : C24H23N6O8

Smiles : [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/C[n+](cc1)ccc1C(NCCO)=O)\c(cc1)cc2c1OCCO2)=O

InChI : InChI=1S/C24H22N6O8/c31-10-7-25-24(32)16-5-8-28(9-6-16)15-20(17-1-4-22-23(13-17)38-12-11-37-22)27-26-19-3-2-18(29(33)34)14-21(19)30(35)36/h1-6,8-9,13-14,26,31H,7,10-12,15H2/p+1

InChIK : BVDFDQSBXRRJHU-UHFFFAOYSA-O

TotalMolweight : 523.481

Molweight : 523.481

MonoisotopicMass : 523.157739

CLogP : -2.1533

CLogS : -3.914

H Acceptors : 14

H Donors : 3

TotalSurfaceArea : 382.71

Relative PSA : 0.37671

PolarSurfaceArea : 187.7

Druglikeness : -9.2092

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 14

Electronegative Atoms : 14

Rotatable Bond : 10

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 10

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 2

StereoCon :

Click to Load Molecule:
1 - 1-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
2 - 1-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
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Request More Details | 1-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide


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