N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4-dinitroaniline
Formula:C14H9N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C14H9N5O4S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C14H9N5O4S/c20-18(21)9-5-6-10(12(7-9)19(22)23)17-15-8-14-16-11-3-1-2-4-13(11)24-14/h1-8,17H |
| InChIK | OELWFLCBBGTKTN-UHFFFAOYSA-N |
| TotalMolweight | 343.322 |
| Molweight | 343.322 |
| MonoisotopicMass | 343.037525 |
| CLogP | 3.0049 |
| CLogS | -4.333 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 245.88 |
| Relative PSA | 0.46828 |
| PolarSurfaceArea | 157.16 |
| Druglikeness | -1.9709 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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