2-bromo-N-[(E)-3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
Molecular Formula : C20H18N3O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |2-bromo-N-[(E)-3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.
MolName : 2-bromo-N-[(E)-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(c(cccc2)c2Br)=O)cc1)=O |
InChI : InChI=1S/C20H18BrN3O5/c21-17-4-2-1-3-16(17)19(25)22-18(20(26)23-9-11-29-12-10-23)13-14-5-7-15(8-6-14)24(27)28/h1-8,13H,9-12H2,(H,22,25) |
InChIK : LNKUWASDESNLSI-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 : |