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C18H16N3O5Br | Cheminformatics
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3-bromo-N-[(E)-3-(2-hydroxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

Molecular Formula : C18H16N3O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-bromo-N-[(E)-3-(2-hydroxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.

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

MolecularFormula : C18H16N3O5Br

Smiles : [O-][N+](c1cccc(/C=C(\C(NCCO)=O)/NC(c2cccc(Br)c2)=O)c1)=O

InChI : InChI=1S/C18H16BrN3O5/c19-14-5-2-4-13(11-14)17(24)21-16(18(25)20-7-8-23)10-12-3-1-6-15(9-12)22(26)27/h1-6,9-11,23H,7-8H2,(H,20,25)(H,21,24)

InChIK : LWBHUWJNDPLAJZ-UHFFFAOYSA-N

TotalMolweight : 434.245

Molweight : 434.245

MonoisotopicMass : 433.027333

CLogP : 1.9983

CLogS : -4.453

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 292.32

Relative PSA : 0.3165

PolarSurfaceArea : 124.25

Druglikeness : -3.3871

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.48148

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Amides : 2

AcidicOxygens : 1

StereoCon :

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