MolName : (4Z)-1-(4-bromophenyl)-4-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione |
MolecularFormula : C18H12N3O4Br |
Smiles : [O-][N+](c1cccc(/C=C\C=C(\C(NN2c(cc3)ccc3Br)=O)/C2=O)c1)=O |
InChI : InChI=1S/C18H12BrN3O4/c19-13-7-9-14(10-8-13)21-18(24)16(17(23)20-21)6-2-4-12-3-1-5-15(11-12)22(25)26/h1-11H,(H,20,23) |
InChIK : YKJUFFCNOPSCOP-UHFFFAOYSA-N |
TotalMolweight : 414.214 |
Molweight : 414.214 |
MonoisotopicMass : 413.001118 |
CLogP : 1.8038 |
CLogS : -4.496 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 270.29 |
Relative PSA : 0.26457 |
PolarSurfaceArea : 95.23 |
Druglikeness : -2.6536 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.61538 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |