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27810-64-6 | 5-Isoquinolinecarboxylic acid
CAS No: 27810-64-6 Catalog No: AG002UTD MDL No:MFCD03788744
Product Description
Catalog Number:
AG002UTD
Chemical Name:
5-Isoquinolinecarboxylic acid
CAS Number:
27810-64-6
Molecular Formula:
C10H7NO2
Molecular Weight:
173.1681
MDL Number:
MFCD03788744
IUPAC Name:
isoquinoline-5-carboxylic acid
InChI:
InChI=1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)
InChI Key:
ZIPLFLRGHZAXSJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc2c1ccnc2
NSC Number:
92776
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.048g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
173.171g/mol
Monoisotopic Mass:
173.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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