9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
Formula:C19H18N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is a drug-like molecule.
| MolName | 9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one |
| MolecularFormula | C19H18N2O3S2 |
| Smiles | [O-][N+](c1c(/C=C/C2C(SC(N3)=O)=C3SC3C2C2CC3CC2)cccc1)=O |
| InChI | InChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22) |
| InChIK | SGYWDQXTPZOBCU-UHFFFAOYSA-N |
| TotalMolweight | 386.495 |
| Molweight | 386.495 |
| MonoisotopicMass | 386.075883 |
| CLogP | 3.8083 |
| CLogS | -6.448 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 260.32 |
| Relative PSA | 0.34534 |
| PolarSurfaceArea | 125.52 |
| Druglikeness | -3.5405 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42308 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one | 2 - 9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
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