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1000545-64-1 | 6-Isoquinolineacetic acid
CAS No: 1000545-64-1 Catalog No: AG0000PH MDL No:MFCD09925161
Product Description
Catalog Number:
AG0000PH
Chemical Name:
6-Isoquinolineacetic acid
CAS Number:
1000545-64-1
Molecular Formula:
C11H9NO2
Molecular Weight:
187.1947
MDL Number:
MFCD09925161
IUPAC Name:
2-isoquinolin-6-ylacetic acid
InChI:
InChI=1S/C11H9NO2/c13-11(14)6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2,(H,13,14)
InChI Key:
QBBKZWYMVFEWSI-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc2c(c1)ccnc2
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.063g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
187.198g/mol
Monoisotopic Mass:
187.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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