Bretschneiderazine A
PubChem CID: 46938552
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| Compound Synonyms | BRETSCHNEIDERAZINE A, CHEMBL1223570, 6-hydroxy-7-methoxy-3-methyl-2-sulfanylidene-1,3-benzothiazin-4-one, 6-Hydroxy-7-methoxy-3-methyl-2-sulphanylidene-3,4-dihydro-2H-1,3-benzothiazin-4-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-7-methoxy-3-methyl-2-sulfanylidene-1,3-benzothiazin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C10H9NO3S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDSFSHKNEOFATM-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.1 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.364 |
| Compound Name | Bretschneiderazine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.002 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 255.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H9NO3S2/c1-11-9(13)5-3-6(12)7(14-2)4-8(5)16-10(11)15/h3-4,12H,1-2H3 |
| Smiles | CN1C(=O)C2=CC(=C(C=C2SC1=S)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all