3-[3-(3-bromophenyl)-4-[(Z)-(carbamothioylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid
Formula:C14H14N5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[3-(3-bromophenyl)-4-[(Z)-(carbamothioylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[3-(3-bromophenyl)-4-[(Z)-(carbamothioylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid |
| MolecularFormula | C14H14N5O2BrS |
| Smiles | NC(N/N=C\c1cn(CCC(O)=O)nc1-c1cccc(Br)c1)=S |
| InChI | InChI=1S/C14H14BrN5O2S/c15-11-3-1-2-9(6-11)13-10(7-17-18-14(16)23)8-20(19-13)5-4-12(21)22/h1-3,6-8H,4-5H2,(H,21,22)(H3,16,18,23) |
| InChIK | KICFKAPTQQSDOQ-UHFFFAOYSA-N |
| TotalMolweight | 396.268 |
| Molweight | 396.268 |
| MonoisotopicMass | 395.005156 |
| CLogP | 1.5038 |
| CLogS | -4.027 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 268.68 |
| Relative PSA | 0.41023 |
| PolarSurfaceArea | 137.62 |
| Druglikeness | 2.8164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[3-(3-bromophenyl)-4-[(Z)-(carbamothioylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid | 2 - 3-[3-(3-bromophenyl)-4-[(Z)-(carbamothioylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid
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