MolName : [4-[(Z)-[[2-[2-(morpholine-4-carbonyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
MolecularFormula : C27H23N4O6Br |
Smiles : O=C(C(N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O)=O)Nc(cccc1)c1C(N1CCOCC1)=O |
InChI : InChI=1S/C27H23BrN4O6/c28-20-9-7-19(8-10-20)27(36)38-21-11-5-18(6-12-21)17-29-31-25(34)24(33)30-23-4-2-1-3-22(23)26(35)32-13-15-37-16-14-32/h1-12,17H,13-16H2,(H,30,33)(H,31,34) |
InChIK : FPURMXJQJFRHPJ-UHFFFAOYSA-N |
TotalMolweight : 579.406 |
Molweight : 579.406 |
MonoisotopicMass : 578.080097 |
CLogP : 3.9739 |
CLogS : -5.539 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 401.93 |
Relative PSA : 0.27403 |
PolarSurfaceArea : 126.4 |
Druglikeness : 3.0391 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
Shape Index : 0.63158 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
Amides : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |