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C20H18N3O5Br | Cheminformatics

3-bromo-N-[(Z)-3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

Molecular Formula : C20H18N3O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-bromo-N-[(Z)-3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.

MolName : 3-bromo-N-[(Z)-3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

MolecularFormula : C20H18N3O5Br

Smiles : [O-][N+](c1ccc(/C=C(/C(N2CCOCC2)=O)\NC(c2cccc(Br)c2)=O)cc1)=O

InChI : InChI=1S/C20H18BrN3O5/c21-16-3-1-2-15(13-16)19(25)22-18(20(26)23-8-10-29-11-9-23)12-14-4-6-17(7-5-14)24(27)28/h1-7,12-13H,8-11H2,(H,22,25)

InChIK : PJHMTLABBNJUIC-UHFFFAOYSA-N

TotalMolweight : 460.283

Molweight : 460.283

MonoisotopicMass : 459.042983

CLogP : 2.7542

CLogS : -4.365

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 308.83

Relative PSA : 0.26393

PolarSurfaceArea : 104.46

Druglikeness : -1.9745

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.48276

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 2

AcidicOxygens : 1

StereoCon :

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