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C19H18N3O5Br | Cheminformatics
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4-bromo-N-[(E)-3-(3-hydroxypropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

Molecular Formula : C19H18N3O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-bromo-N-[(E)-3-(3-hydroxypropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.

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

MolecularFormula : C19H18N3O5Br

Smiles : [O-][N+](c1cccc(/C=C(\C(NCCCO)=O)/NC(c(cc2)ccc2Br)=O)c1)=O

InChI : InChI=1S/C19H18BrN3O5/c20-15-7-5-14(6-8-15)18(25)22-17(19(26)21-9-2-10-24)12-13-3-1-4-16(11-13)23(27)28/h1,3-8,11-12,24H,2,9-10H2,(H,21,26)(H,22,25)

InChIK : XFLBQARRYBHSLW-UHFFFAOYSA-N

TotalMolweight : 448.272

Molweight : 448.272

MonoisotopicMass : 447.042983

CLogP : 2.4527

CLogS : -4.723

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 306.08

Relative PSA : 0.30227

PolarSurfaceArea : 124.25

Druglikeness : -5.1987

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 8

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 1

StereoCon :

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