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823225-70-3 | 1,4-Benzodioxin-5-carboxylic acid, 7-cyano-2,3-dihydro-
CAS No: 823225-70-3 Catalog No: AG005EGC MDL No:MFCD24483827
Product Description
Catalog Number:
AG005EGC
Chemical Name:
1,4-Benzodioxin-5-carboxylic acid, 7-cyano-2,3-dihydro-
CAS Number:
823225-70-3
Molecular Formula:
C10H7NO4
Molecular Weight:
205.1669
MDL Number:
MFCD24483827
IUPAC Name:
7-cyano-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
InChI:
InChI=1S/C10H7NO4/c11-5-6-3-7(10(12)13)9-8(4-6)14-1-2-15-9/h3-4H,1-2H2,(H,12,13)
InChI Key:
QPLDPOAHODHBEP-UHFFFAOYSA-N
SMILES:
N#Cc1cc2OCCOc2c(c1)C(=O)O
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.038g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.169g/mol
Monoisotopic Mass:
205.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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