[(E)-[amino-(4-nitrophenyl)methylidene]amino] adamantane-1-carboxylate
Formula:C18H21N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-nitrophenyl)methylidene]amino] adamantane-1-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] adamantane-1-carboxylate |
| MolecularFormula | C18H21N3O4 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(C1(CC(C2)C3)CC3CC2C1)=O |
| InChI | InChI=1S/C18H21N3O4/c19-16(14-1-3-15(4-2-14)21(23)24)20-25-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H2,19,20) |
| InChIK | BRSRITLVCOPWOM-UHFFFAOYSA-N |
| TotalMolweight | 343.382 |
| Molweight | 343.382 |
| MonoisotopicMass | 343.153207 |
| CLogP | 2.6038 |
| CLogS | -4.981 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 246.14 |
| Relative PSA | 0.32599 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -6.8145 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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