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C19H12N3O5Cl | Cheminformatics
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(5Z)-1-(4-chlorophenyl)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

Molecular Formula : C19H12N3O5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(5Z)-1-(4-chlorophenyl)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.

MolName : (5Z)-1-(4-chlorophenyl)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

MolecularFormula : C19H12N3O5Cl

Smiles : [O-][N+](c1cccc(/C=C/C=C(/C(NC(N2c(cc3)ccc3Cl)=O)=O)\C2=O)c1)=O

InChI : InChI=1S/C19H12ClN3O5/c20-13-7-9-14(10-8-13)22-18(25)16(17(24)21-19(22)26)6-2-4-12-3-1-5-15(11-12)23(27)28/h1-11H,(H,21,24,26)

InChIK : RUYMGEFYPNPAAO-UHFFFAOYSA-N

TotalMolweight : 397.773

Molweight : 397.773

MonoisotopicMass : 397.046549

CLogP : 2.4964

CLogS : -5.395

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 284.83

Relative PSA : 0.29684

PolarSurfaceArea : 112.3

Druglikeness : -0.098303

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 1

StereoCon :

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