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81428-86-6 | 1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-
CAS No: 81428-86-6 Catalog No: AG005KK9 MDL No:
Product Description
Catalog Number:
AG005KK9
Chemical Name:
1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-
CAS Number:
81428-86-6
Molecular Formula:
C16H14O3
Molecular Weight:
254.2806
IUPAC Name:
3-(3-methoxyphenyl)-3,4-dihydroisochromen-1-one
InChI:
InChI=1S/C16H14O3/c1-18-13-7-4-6-12(9-13)15-10-11-5-2-3-8-14(11)16(17)19-15/h2-9,15H,10H2,1H3
InChI Key:
LSDOXZVQSCOELV-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)C1OC(=O)c2c(C1)cccc2
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.094g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.285g/mol
Monoisotopic Mass:
254.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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