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84835-20-1 | 2-Propenoic acid, 3-(1-isoquinolinyl)-, methyl ester
CAS No: 84835-20-1 Catalog No: AG004X2R MDL No:
Product Description
Catalog Number:
AG004X2R
Chemical Name:
2-Propenoic acid, 3-(1-isoquinolinyl)-, methyl ester
CAS Number:
84835-20-1
Molecular Formula:
C13H11NO2
Molecular Weight:
213.2319
IUPAC Name:
methyl 3-isoquinolin-1-ylprop-2-enoate
InChI:
InChI=1S/C13H11NO2/c1-16-13(15)7-6-12-11-5-3-2-4-10(11)8-9-14-12/h2-9H,1H3
InChI Key:
OPUVMUVTNJDESG-UHFFFAOYSA-N
SMILES:
COC(=O)C=Cc1nccc2c1cccc2
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.236g/mol
Monoisotopic Mass:
213.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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