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C21H19N2O5Br | Cheminformatics
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N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-bromobenzamide

Molecular Formula : C21H19N2O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-bromobenzamide is a drug-like molecule.

MolName : N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-bromobenzamide

MolecularFormula : C21H19N2O5Br

Smiles : O=C(/C(/NC(c(cc1)ccc1Br)=O)=C/c(cc1)cc2c1OCO2)N1CCOCC1

InChI : InChI=1S/C21H19BrN2O5/c22-16-4-2-15(3-5-16)20(25)23-17(21(26)24-7-9-27-10-8-24)11-14-1-6-18-19(12-14)29-13-28-18/h1-6,11-12H,7-10,13H2,(H,23,25)

InChIK : GJDVCIMZYFYJSE-UHFFFAOYSA-N

TotalMolweight : 459.295

Molweight : 459.295

MonoisotopicMass : 458.047734

CLogP : 3.7872

CLogS : -4.616

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 305.42

Relative PSA : 0.23276

PolarSurfaceArea : 77.1

Druglikeness : 3.0265

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48276

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 2

StereoCon :

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1 - N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-bromobenzamide
2 - N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-bromobenzamide
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