2-[(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-5-yl)amino]benzoic acid
Chemical Structure Depiction of
2-[(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-5-yl)amino]benzoic acid
2-[(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-5-yl)amino]benzoic acid
Compound characteristics
| Compound ID: | C090-0436 |
| Compound Name: | 2-[(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-5-yl)amino]benzoic acid |
| Molecular Weight: | 574.59 |
| Molecular Formula: | C33 H26 N4 O6 |
| Smiles: | C1CN(CCN1Cc1ccc2c(c1)OCO2)c1cc(c2C(c3ccccc3c3c2c1no3)=O)Nc1ccccc1C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 7.085 |
| logD: | 7.085 |
| logSw: | -6.0976 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 94.913 |
| InChI Key: | XHTTVUPBSWHOGM-UHFFFAOYSA-N |