2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]sulfanylacetic acid
Formula:C24H24N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]sulfanylacetic acid is a drug-like molecule.
| MolName | 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]sulfanylacetic acid |
| MolecularFormula | C24H24N2O3S |
| Smiles | OC(CSCC(N(C(C1CCC2)c3ccccc3)N=C1/C2=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C24H24N2O3S/c27-21(15-30-16-22(28)29)26-24(18-10-5-2-6-11-18)20-13-7-12-19(23(20)25-26)14-17-8-3-1-4-9-17/h1-6,8-11,14,20,24H,7,12-13,15-16H2,(H,28,29) |
| InChIK | GOTAKHNDELATSL-UHFFFAOYSA-N |
| TotalMolweight | 420.532 |
| Molweight | 420.532 |
| MonoisotopicMass | 420.150763 |
| CLogP | 3.7826 |
| CLogS | -4.484 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 317.14 |
| Relative PSA | 0.22618 |
| PolarSurfaceArea | 95.27 |
| Druglikeness | 1.04 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]sulfanylacetic acid | 2 - 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]sulfanylacetic acid
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