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86116-44-1 | 3-Carbethoxyhomopsoralen
CAS No: 86116-44-1 Catalog No: AG004TX7 MDL No:
Product Description
Catalog Number:
AG004TX7
Chemical Name:
3-Carbethoxyhomopsoralen
CAS Number:
86116-44-1
Molecular Formula:
C15H12O5
Molecular Weight:
272.2528
IUPAC Name:
ethyl 2-oxo-8H-pyrano[3,2-g]chromene-3-carboxylate
InChI:
InChI=1S/C15H12O5/c1-2-18-14(16)11-7-10-6-9-4-3-5-19-12(9)8-13(10)20-15(11)17/h3-4,6-8H,2,5H2,1H3
InChI Key:
WZVSTMUMGHCHOV-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2cc3C=CCOc3cc2oc1=O
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.068g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.256g/mol
Monoisotopic Mass:
272.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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