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C14H13N3O8 | Cheminformatics
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[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

Molecular Formula : C14H13N3O8 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is not a drug-like molecule.

MolName : [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

MolecularFormula : C14H13N3O8

Smiles : [O-][N+](c(cc1)ccc1C(NNC(COC(C1=COCCO1)=O)=O)=O)=O

InChI : InChI=1S/C14H13N3O8/c18-12(8-25-14(20)11-7-23-5-6-24-11)15-16-13(19)9-1-3-10(4-2-9)17(21)22/h1-4,7H,5-6,8H2,(H,15,18)(H,16,19)

InChIK : WZWNSDLXSUQJKN-UHFFFAOYSA-N

TotalMolweight : 351.27

Molweight : 351.27

MonoisotopicMass : 351.070267

CLogP : -2.0336

CLogS : -2.823

H Acceptors : 11

H Donors : 2

TotalSurfaceArea : 255.59

Relative PSA : 0.47913

PolarSurfaceArea : 148.78

Druglikeness : -8.8774

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : aromatic nitro

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
2 - [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
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