Vasicinol
PubChem CID: 442934
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| Compound Synonyms | Vasicinol, 5081-51-6, (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol, C10743, AC1L9DOK, CHEBI:9935, GLXC-17875, HY-N1102, AKOS040762482, FS-10059, CS-0016390, Q27108521, (3S)-1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLINE-3,7-DIOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | Occcccc6)CNC=N6)[C@H]CC5))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | C1CCC2NC3CCCN3CC2C1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CN1CCCC1=N2 |
| Inchi Key | WEFMOGRHGUPGMA-JTQLQIEISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vasicinol, vasicinol (6-hydroxy vasicine) |
| Esol Class | Very soluble |
| Functional Groups | CO, cN=C(C)N(C)C, cO |
| Compound Name | Vasicinol |
| Exact Mass | 204.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1 |
| Smiles | C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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