sodium
PubChem CID: 25113338
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C2CC3CCCCC3CC2C1C |
| Deep Smiles | CNcccccc6)oc=c[nH]6)ccc=O)c6=O))))Ncccccc6S=O)=O)[O-]))))))))))))))))))C.[Na+] |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzoxazines |
| Scaffold Graph Node Level | OC1CC(NC2CCCCC2)C2NC3CCCCC3OC2C1O |
| Classyfire Subclass | Phenoxazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, 2-[[7-(dimethylamino)-3,4-dioxo-10H-phenoxazin-1-yl]amino]benzenesulfonate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16N3NaO6S |
| Scaffold Graph Node Bond Level | O=c1cc(Nc2ccccc2)c2[nH]c3ccccc3oc=2c1=O |
| Inchi Key | AYOQUJYZUXWKKE-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | delphine |
| Esol Class | Moderately soluble |
| Functional Groups | [Na+], c=O, cN(C)C, cNc, cS(=O)(=O)[O-], c[nH]c, coc |
| Compound Name | sodium, 2-[[7-(dimethylamino)-3,4-dioxo-10H-phenoxazin-1-yl]amino]benzenesulfonate |
| Exact Mass | 449.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.066 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 449.4 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H17N3O6S.Na/c1-23(2)11-7-8-12-16(9-11)29-20-18(22-12)14(10-15(24)19(20)25)21-13-5-3-4-6-17(13)30(26,27)28, /h3-10,21-22H,1-2H3,(H,26,27,28), /q, +1/p-1 |
| Smiles | CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3NC4=CC=CC=C4S(=O)(=O)[O-].[Na+] |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279