MolName : 2-[(Z)-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene]methyl]-4,6-dibromophenolate |
MolecularFormula : C20H22N4O2Br2 |
Smiles : [O-]c(c(/C=N\NC(C[NH+]1CCN(Cc2ccccc2)CC1)=O)cc(Br)c1)c1Br |
InChI : InChI=1S/C20H22Br2N4O2/c21-17-10-16(20(28)18(22)11-17)12-23-24-19(27)14-26-8-6-25(7-9-26)13-15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13-14H2,(H,24,27) |
InChIK : JPEVWNIDCQJWEN-UHFFFAOYSA-N |
TotalMolweight : 510.229 |
Molweight : 510.229 |
MonoisotopicMass : 508.010948 |
CLogP : -0.0352 |
CLogS : -3.938 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 335.48 |
Relative PSA : 0.21292 |
PolarSurfaceArea : 72.2 |
Druglikeness : 4.0408 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |