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C18H12N3O4Br | Cheminformatics

(4Z)-1-(4-bromophenyl)-4-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione

Molecular Formula : C18H12N3O4Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (4Z)-1-(4-bromophenyl)-4-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione

MolecularFormula : C18H12N3O4Br

Smiles : [O-][N+](c1cccc(/C=C\C=C(\C(NN2c(cc3)ccc3Br)=O)/C2=O)c1)=O

InChI : InChI=1S/C18H12BrN3O4/c19-13-7-9-14(10-8-13)21-18(24)16(17(23)20-21)6-2-4-12-3-1-5-15(11-12)22(25)26/h1-11H,(H,20,23)

InChIK : YKJUFFCNOPSCOP-UHFFFAOYSA-N

TotalMolweight : 414.214

Molweight : 414.214

MonoisotopicMass : 413.001118

CLogP : 1.8038

CLogS : -4.496

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 270.29

Relative PSA : 0.26457

PolarSurfaceArea : 95.23

Druglikeness : -2.6536

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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