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29107-21-9 | 4H-1-Benzopyran-3-acetic acid, 7-methoxy-4-oxo-
CAS No: 29107-21-9 Catalog No: AG002XCJ MDL No:
Product Description
Catalog Number:
AG002XCJ
Chemical Name:
4H-1-Benzopyran-3-acetic acid, 7-methoxy-4-oxo-
CAS Number:
29107-21-9
Molecular Formula:
C12H10O5
Molecular Weight:
234.2048
IUPAC Name:
2-(7-methoxy-4-oxochromen-3-yl)acetic acid
InChI:
InChI=1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
InChI Key:
KVQVEJPIQHNLTM-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)occ(c2=O)CC(=O)O
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.053g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.207g/mol
Monoisotopic Mass:
234.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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