[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
Formula:C18H14N4O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate |
| MolecularFormula | C18H14N4O6 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(CCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C18H14N4O6/c19-16(11-4-3-5-12(10-11)22(26)27)20-28-15(23)8-9-21-17(24)13-6-1-2-7-14(13)18(21)25/h1-7,10H,8-9H2,(H2,19,20) |
| InChIK | AUCRGAOCNFASAL-UHFFFAOYSA-N |
| TotalMolweight | 382.331 |
| Molweight | 382.331 |
| MonoisotopicMass | 382.091336 |
| CLogP | 1.5838 |
| CLogS | -4.037 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 275.75 |
| Relative PSA | 0.39844 |
| PolarSurfaceArea | 147.88 |
| Druglikeness | -5.2979 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off