2-isopropyl-7H-furo[3,2-g]chromen-7-one
PubChem CID: 677576
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| Compound Synonyms | 2-isopropyl-7H-furo[3,2-g]chromen-7-one, 2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one, 2-Isopropylpsoralen, 2-Isopropyl-furo[3,2-g]chromen-7-one, Oprea1_201299, Oprea1_434047, 1215-38-9, MLS001212338, CHEMBL1586775, SCHEMBL16772357, KVHBNBMOEQQULB-UHFFFAOYSA-N, HMS1607M15, HMS2855L14, STK396317, AKOS000546751, CCG-344416, SMR000504766, 2-isopropyl-7h-furo[3,2-g]chromene-7-one, AB00080822-01, BRD-K53857224-001-07-9 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51151, O15118, Q16236, Q96QE3, P83916, P08659, O75496, P43220, P38398, Q9NUW8 |
| Iupac Name | 2-propan-2-ylfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Target Id | NPT537, NPT538 |
| Xlogp | 3.5 |
| Molecular Formula | C14H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVHBNBMOEQQULB-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -5.464 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.034 |
| Compound Name | 2-isopropyl-7H-furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8764137529411764 |
| Inchi | InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-8H,1-2H3 |
| Smiles | CC(C)C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all