chempirical

Angelicin

C11H6O3CAS 523-50-2186.17 g/mol

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Properties

Molecular formula
C11H6O3
Molar mass
186.17 g/mol
Exact mass
186.0317 Da
Melting point
142 °C
logP
2.54Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
523-50-2
SMILES
O=c1ccc2ccc3occc3c2o1
InChIKey
XDROKJSWHURZGO-UHFFFAOYSA-N
InChI
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 2H-Furo[2,3-h]-1-benzopyran-2-one
  • Isopsoralen
  • Angelicin (coumarin derivative)
  • 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, δ-lactone
  • Furo[5′,4′:7,8]coumarin
  • Angecin
  • Furo[2,3-h]coumarin
  • NSC 404563
  • 2H-Furo[2,3-h]chromen-2-one

Work with Angelicin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Xanthotoxol2009-24-746 % similar Bergaptol486-60-246 % similar Isopimpinellin482-27-944 % similar Daphnetin486-35-143 % similar Pimpinellin131-12-443 % similar 8-Methoxypsoralen298-81-743 % similar Bergapten484-20-843 % similar Coumarin91-64-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Psoralen66-97-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia