3-Benzoyl-7-methoxycoumarin
PubChem CID: 342533
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| Compound Synonyms | 3-Benzoyl-7-methoxycoumarin, 64267-12-5, 3-benzoyl-7-methoxy-2H-chromen-2-one, 3-Benzoyl-7-methoxy coumarin, 3-benzoyl-7-methoxychromen-2-one, 3-Benzoyl-7-methoxy-chromen-2-one, NSC379520, 7-methoxy-3-(phenylcarbonyl)-2H-chromen-2-one, Oprea1_813737, SCHEMBL51978, MLS000595279, CHEMBL1533108, DTXSID40321660, HMS2485N24, STK716579, AKOS002529059, BS-5075, NSC-379520, NCGC00309297-01, SMR000149802, DB-073473, CS-0259767, 2H-1-Benzopyran-2-one, 3-benzoyl-7-methoxy-, AB00489350-08, EN300-7417405, Z56887229 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P51151, P00352, Q194T2, O15118, P06746, P04637, Q96QE3, P27338, Q9UNA4, P08659, Q9NR56 |
| Iupac Name | 3-benzoyl-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT537, NPT94, NPT538, NPT59 |
| Xlogp | 3.4 |
| Molecular Formula | C17H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYORIVUCOQKMOC-UHFFFAOYSA-N |
| Fcsp3 | 0.0588235294117647 |
| Logs | -4.447 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.871 |
| Compound Name | 3-Benzoyl-7-methoxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1720393238095235 |
| Inchi | InChI=1S/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3 |
| Smiles | COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all