6-amino-7-(furan-2-ylmethyl)-5-(4-nitrophenyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
Formula:C22H16N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-amino-7-(furan-2-ylmethyl)-5-(4-nitrophenyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is a drug-like molecule.
| MolName | 6-amino-7-(furan-2-ylmethyl)-5-(4-nitrophenyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one |
| MolecularFormula | C22H16N5O4 |
| Smiles | Nc([n+](Cc1ccco1)c(c1c2)N=C(C=CC=C3)N3C1=O)c2-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C22H15N5O4/c23-20-17(14-6-8-15(9-7-14)27(29)30)12-18-21(26(20)13-16-4-3-11-31-16)24-19-5-1-2-10-25(19)22(18)28/h1-12,23H,13H2/p+1 |
| InChIK | SABCWVOUAIOIRJ-UHFFFAOYSA-O |
| TotalMolweight | 414.4 |
| Molweight | 414.4 |
| MonoisotopicMass | 414.12023 |
| CLogP | -2.5692 |
| CLogS | -5.337 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 302.74 |
| Relative PSA | 0.29946 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -3.0517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-amino-7-(furan-2-ylmethyl)-5-(4-nitrophenyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one | 2 - 6-amino-7-(furan-2-ylmethyl)-5-(4-nitrophenyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
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