N-butylbutan-1-aminium--3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1)
Chemical Structure Depiction of
N-butylbutan-1-aminium--3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1)
N-butylbutan-1-aminium--3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1)
Compound characteristics
| Compound ID: | 4965-0099 |
| Compound Name: | N-butylbutan-1-aminium--3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1) |
| Molecular Weight: | 444.59 |
| Molecular Formula: | C16 H12 N O4 S |
| Salt: | (C4H9)2NH2+ |
| Smiles: | CN1C(=C(c2ccccc2S1(=O)=O)[O-])C(c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.2128 |
| logD: | 3.2128 |
| logSw: | -3.7897 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 61.487 |
| InChI Key: | XAUOVEXCNXTYPT-UHFFFAOYSA-M |