N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-nitrobenzamide
Formula:C15H11N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-nitrobenzamide is a drug-like molecule.
| MolName | N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-nitrobenzamide |
| MolecularFormula | C15H11N5O4 |
| Smiles | N/C(/NC(c(cccc1)c1[N+]([O-])=O)=O)=N\c1nc(cccc2)c2o1 |
| InChI | InChI=1S/C15H11N5O4/c16-14(19-15-17-10-6-2-4-8-12(10)24-15)18-13(21)9-5-1-3-7-11(9)20(22)23/h1-8H,(H3,16,17,18,19,21) |
| InChIK | BLPPJXNRRZOTHY-UHFFFAOYSA-N |
| TotalMolweight | 325.283 |
| Molweight | 325.283 |
| MonoisotopicMass | 325.081105 |
| CLogP | 1.5937 |
| CLogS | -4.96 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 240.44 |
| Relative PSA | 0.4441 |
| PolarSurfaceArea | 139.33 |
| Druglikeness | -3.958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-nitrobenzamide | 2 - N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-nitrobenzamide
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