(2-nitrophenyl)methyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate
Formula:C27H20N2O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(2-nitrophenyl)methyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate is a drug-like molecule.
| MolName | (2-nitrophenyl)methyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate |
| MolecularFormula | C27H20N2O5 |
| Smiles | [O-][N+](c1c(COC(N(C2C#C/C=C\C#CC3C45OC25CCC3)c2c4cccc2)=O)cccc1)=O |
| InChI | InChI=1S/C27H20N2O5/c30-25(33-18-19-10-5-7-14-22(19)29(31)32)28-23-15-8-6-13-21(23)27-20-11-3-1-2-4-16-24(28)26(27,34-27)17-9-12-20/h1-2,5-8,10,13-15,20,24H,9,12,17-18H2 |
| InChIK | WHARZCKUDMDSND-UHFFFAOYSA-N |
| TotalMolweight | 452.465 |
| Molweight | 452.465 |
| MonoisotopicMass | 452.137223 |
| CLogP | 4.2049 |
| CLogS | -10.102 |
| H Acceptors | 7 |
| TotalSurfaceArea | 345.35 |
| Relative PSA | 0.21619 |
| PolarSurfaceArea | 87.89 |
| Druglikeness | -14.54 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; oxiran/aziridine |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (2-nitrophenyl)methyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate | 2 - (2-nitrophenyl)methyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate
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