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13328-85-3 | 1H-2-Benzopyran-1-carboxylic acid, 3,4-dihydro-
CAS No: 13328-85-3 Catalog No: AG0014IW MDL No:MFCD00457636
Product Description
Catalog Number:
AG0014IW
Chemical Name:
1H-2-Benzopyran-1-carboxylic acid, 3,4-dihydro-
CAS Number:
13328-85-3
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
MDL Number:
MFCD00457636
IUPAC Name:
3,4-dihydro-1H-isochromene-1-carboxylic acid
InChI:
InChI=1S/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
InChI Key:
ZHCPCHSZBGPHCK-UHFFFAOYSA-N
SMILES:
OC(=O)C1OCCc2c1cccc2
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.187g/mol
Monoisotopic Mass:
178.063g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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