2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-chloro-4-nitrophenolate
Formula:C18H12N5O4BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-chloro-4-nitrophenolate is not a drug-like molecule.
| MolName | 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-chloro-4-nitrophenolate |
| MolecularFormula | C18H12N5O4BrClS |
| Smiles | [O-]c(c(Cl)cc([N+]([O-])=O)c1)c1NC(NC(c1ccc(Cn2ncc(Br)c2)cc1)=O)=S |
| InChI | InChI=1S/C18H13BrClN5O4S/c19-12-7-21-24(9-12)8-10-1-3-11(4-2-10)17(27)23-18(30)22-15-6-13(25(28)29)5-14(20)16(15)26/h1-7,9,26H,8H2,(H2,22,23,27,30)/p-1 |
| InChIK | YBZONRGROOPZHN-UHFFFAOYSA-M |
| TotalMolweight | 509.747 |
| Molweight | 509.747 |
| MonoisotopicMass | 507.948188 |
| CLogP | 0.8952 |
| CLogS | -4.964 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 333.13 |
| Relative PSA | 0.37973 |
| PolarSurfaceArea | 159.92 |
| Druglikeness | -5.8682 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-chloro-4-nitrophenolate | 2 - 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-chloro-4-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off