benzyl (NE)-N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate
Formula:C20H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (NE)-N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate is a drug-like molecule.
| MolName | benzyl (NE)-N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate |
| MolecularFormula | C20H18N4O4 |
| Smiles | O=C(N/C(/n1nccc1)=N\C(OCc1ccccc1)=O)OCc1ccccc1 |
| InChI | InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26) |
| InChIK | NRBUVVTTYMTSKM-UHFFFAOYSA-N |
| TotalMolweight | 378.387 |
| Molweight | 378.387 |
| MonoisotopicMass | 378.132806 |
| CLogP | 3.045 |
| CLogS | -4.914 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 298.19 |
| Relative PSA | 0.29139 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -5.0335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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