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3663-80-7 | 2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxylic acid
CAS No: 3663-80-7 Catalog No: AG003DME MDL No:MFCD00084888
Product Description
Catalog Number:
AG003DME
Chemical Name:
2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxylic acid
CAS Number:
3663-80-7
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD00084888
IUPAC Name:
2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
InChI:
InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)
InChI Key:
HMBHAQMOBKLWRX-UHFFFAOYSA-N
SMILES:
OC(=O)C1COc2c(O1)cccc2
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.042g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.159g/mol
Monoisotopic Mass:
180.042g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Cheminformatics-based drug design approach for identification of inhibitors targeting the characteristic residues of MMP-13 hemopexin domain. | PloS one 20100101 |
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