Dianthalexin
PubChem CID: 5281158
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| Compound Synonyms | Dianthalexin, 85915-62-4, 4H-3,1-Benzoxazin-4-one, 7-hydroxy-2-phenyl-, C08477, 7-hydroxy-2-phenyl-[3,1]benzoxazin-4-one, AC1NQY4T, 7-hydroxy-2-phenyl-3,1-benzoxazin-4-one, 7-hydroxy-2-phenyl-4H-3,1-benzoxazin-4-one, CHEBI:4491, SCHEMBL17574394, DTXSID00235239, Q27106399 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | Occcccc6)ncoc6=O)))cccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzoxazines |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)NC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-phenyl-3,1-benzoxazin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H9NO3 |
| Scaffold Graph Node Bond Level | O=c1oc(-c2ccccc2)nc2ccccc12 |
| Inchi Key | MPLDCQODSRHTBW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dianthalexin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cnc, coc |
| Compound Name | Dianthalexin |
| Exact Mass | 239.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H |
| Smiles | C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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