N-[(Z)-(7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene)amino]-2,4-dinitroaniline
Formula:C17H15N4O4I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene)amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene)amino]-2,4-dinitroaniline |
| MolecularFormula | C17H15N4O4I |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/C1C2C3C4C5C1C3)\C5C2C4I)=O |
| InChI | InChI=1S/C17H15IN4O4/c18-16-12-6-4-7-10(12)15-14(16)11(6)13(7)17(15)20-19-8-2-1-5(21(23)24)3-9(8)22(25)26/h1-3,6-7,10-16,19H,4H2 |
| InChIK | ONQRMRLNRDSIAF-UHFFFAOYSA-N |
| TotalMolweight | 466.23 |
| Molweight | 466.23 |
| MonoisotopicMass | 466.013804 |
| CLogP | 3.3724 |
| CLogS | -4.795 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 240.07 |
| Relative PSA | 0.34911 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -3.0248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 13 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - N-[(Z)-(7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene)amino]-2,4-dinitroaniline | 2 - N-[(Z)-(7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene)amino]-2,4-dinitroaniline
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