Montroumarin
PubChem CID: 10400162
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| Compound Synonyms | Montroumarin, (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one, CHEMBL4094049, (3s)-6,8-dihydroxy-3-phenyl-3,4-dihydroisocoumarin |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C15H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXRQIQYOXIHFBQ-ZDUSSCGKSA-N |
| Fcsp3 | 0.1333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Montroumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8335618210526317 |
| Inchi | InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1 |
| Smiles | C1[C@H](OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Montrouziera Sphaeroidea (Plant) Rel Props:Source_db:cmaup_ingredients