2-[(Z)-[1-(3-nitrophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]guanidine
Formula:C17H15N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[1-(3-nitrophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]guanidine is a drug-like molecule.
| MolName | 2-[(Z)-[1-(3-nitrophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]guanidine |
| MolecularFormula | C17H15N5O4 |
| Smiles | NC(N)=N/N=C(/CC(c1c2cccc1)OC2=O)\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C17H15N5O4/c18-17(19)21-20-14(10-4-3-5-11(8-10)22(24)25)9-15-12-6-1-2-7-13(12)16(23)26-15/h1-8,15H,9H2,(H4,18,19,21)/t15-/m0/s1 |
| InChIK | QRDUENKISWLVKL-HNNXBMFYSA-N |
| TotalMolweight | 353.337 |
| Molweight | 353.337 |
| MonoisotopicMass | 353.112405 |
| CLogP | 1.2984 |
| CLogS | -5.161 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 260.18 |
| Relative PSA | 0.41133 |
| PolarSurfaceArea | 148.88 |
| Druglikeness | -4.2161 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(Z)-[1-(3-nitrophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]guanidine | 2 - 2-[(Z)-[1-(3-nitrophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]guanidine
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