2-chloro-4-nitro-6-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenolate
Formula:C16H11N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-chloro-4-nitro-6-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenolate is a drug-like molecule.
| MolName | 2-chloro-4-nitro-6-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenolate |
| MolecularFormula | C16H11N3O4ClS |
| Smiles | [O-]c(c(NC(NC(/C=C/c1ccccc1)=O)=S)cc([N+]([O-])=O)c1)c1Cl |
| InChI | InChI=1S/C16H12ClN3O4S/c17-12-8-11(20(23)24)9-13(15(12)22)18-16(25)19-14(21)7-6-10-4-2-1-3-5-10/h1-9,22H,(H2,18,19,21,25)/p-1 |
| InChIK | XNMQERHLVLRIPI-UHFFFAOYSA-M |
| TotalMolweight | 376.799 |
| Molweight | 376.799 |
| MonoisotopicMass | 376.015879 |
| CLogP | 1.0794 |
| CLogS | -4.943 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 279.52 |
| Relative PSA | 0.38874 |
| PolarSurfaceArea | 142.1 |
| Druglikeness | -5.4566 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-chloro-4-nitro-6-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenolate | 2 - 2-chloro-4-nitro-6-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off