diaminomethylidene-[4-(4-nitrophenoxy)carbonylphenyl]azanium
Formula:C14H13N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
diaminomethylidene-[4-(4-nitrophenoxy)carbonylphenyl]azanium is a drug-like molecule.
| MolName | diaminomethylidene-[4-(4-nitrophenoxy)carbonylphenyl]azanium |
| MolecularFormula | C14H13N4O4 |
| Smiles | NC(N)=[NH+]c(cc1)ccc1C(Oc(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17)/p+1 |
| InChIK | CFOQGBUQTOGYKI-UHFFFAOYSA-O |
| TotalMolweight | 301.281 |
| Molweight | 301.281 |
| MonoisotopicMass | 301.093681 |
| CLogP | 0.7909 |
| CLogS | -3.946 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 212.94 |
| Relative PSA | 0.39448 |
| PolarSurfaceArea | 138.13 |
| Druglikeness | -6.4248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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