2-[(Z)-[[5-(3-bromoanilino)-5-oxopentanoyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C18H16N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[5-(3-bromoanilino)-5-oxopentanoyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[5-(3-bromoanilino)-5-oxopentanoyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C18H16N4O5Br |
| Smiles | [O-]c(cc1)c(/C=N\NC(CCCC(Nc2cccc(Br)c2)=O)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C18H17BrN4O5/c19-13-3-1-4-14(10-13)21-17(25)5-2-6-18(26)22-20-11-12-9-15(23(27)28)7-8-16(12)24/h1,3-4,7-11,24H,2,5-6H2,(H,21,25)(H,22,26)/p-1 |
| InChIK | MISVLKVZKXJZGF-UHFFFAOYSA-M |
| TotalMolweight | 448.252 |
| Molweight | 448.252 |
| MonoisotopicMass | 447.030407 |
| CLogP | 1.387 |
| CLogS | -5.333 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 307.31 |
| Relative PSA | 0.34236 |
| PolarSurfaceArea | 139.44 |
| Druglikeness | -7.6019 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[[5-(3-bromoanilino)-5-oxopentanoyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[5-(3-bromoanilino)-5-oxopentanoyl]hydrazinylidene]methyl]-4-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off