2-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-nitrophenolate
Formula:C15H10N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-nitrophenolate is a drug-like molecule.
| MolName | 2-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-nitrophenolate |
| MolecularFormula | C15H10N3O6S |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1NC(NC(c(cc1)cc2c1OCO2)=O)=S |
| InChI | InChI=1S/C15H11N3O6S/c19-11-3-2-9(18(21)22)6-10(11)16-15(25)17-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6,19H,7H2,(H2,16,17,20,25)/p-1 |
| InChIK | QDCMPSRGIPSCBQ-UHFFFAOYSA-M |
| TotalMolweight | 360.325 |
| Molweight | 360.325 |
| MonoisotopicMass | 360.029032 |
| CLogP | 0.2556 |
| CLogS | -4.548 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 257.86 |
| Relative PSA | 0.49895 |
| PolarSurfaceArea | 160.56 |
| Druglikeness | -4.5146 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-nitrophenolate | 2 - 2-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-nitrophenolate
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