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180386-83-8 | 1,3-Benzodioxole-4-carboxylic acid, 5-[(6,7-dimethoxy-1-isoquinolinyl)carbonyl]-
CAS No: 180386-83-8 Catalog No: AG0021YR MDL No:
Product Description
Catalog Number:
AG0021YR
Chemical Name:
1,3-Benzodioxole-4-carboxylic acid, 5-[(6,7-dimethoxy-1-isoquinolinyl)carbonyl]-
CAS Number:
180386-83-8
Molecular Formula:
C20H15NO7
Molecular Weight:
381.3356
IUPAC Name:
5-(6,7-dimethoxyisoquinoline-1-carbonyl)-1,3-benzodioxole-4-carboxylic acid
InChI:
InChI=1S/C20H15NO7/c1-25-14-7-10-5-6-21-17(12(10)8-15(14)26-2)18(22)11-3-4-13-19(28-9-27-13)16(11)20(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChI Key:
RIRBRHSYPZRZKV-UHFFFAOYSA-N
SMILES:
COc1cc2c(cc1OC)ccnc2C(=O)c1ccc2c(c1C(=O)O)OCO2
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.085g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
381.34g/mol
Monoisotopic Mass:
381.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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