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C22H20N3O5Br | Cheminformatics
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(4Z)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

Molecular Formula : C22H20N3O5Br | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
(4Z)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.

MolName : (4Z)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

MolecularFormula : C22H20N3O5Br

Smiles : O=C(COc(cc1)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1Br)N1CCOCC1

InChI : InChI=1S/C22H20BrN3O5/c23-16-6-7-19(31-14-20(27)25-8-10-30-11-9-25)15(12-16)13-18-21(28)24-26(22(18)29)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H,24,28)

InChIK : DDLYOTAJVTZTOE-UHFFFAOYSA-N

TotalMolweight : 486.321

Molweight : 486.321

MonoisotopicMass : 485.058633

CLogP : 1.318

CLogS : -3.214

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 323.47

Relative PSA : 0.24015

PolarSurfaceArea : 88.18

Druglikeness : 3.6883

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.54839

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

StereoCon :

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1 - (4Z)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
2 - (4Z)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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