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203626-75-9 | 3-Isoquinolinecarboxylic acid, hydrate (1:1)
CAS No: 203626-75-9 Catalog No: AG00291H MDL No:MFCD00167216
Product Description
Catalog Number:
AG00291H
Chemical Name:
3-Isoquinolinecarboxylic acid, hydrate (1:1)
CAS Number:
203626-75-9
Molecular Formula:
C10H9NO3
Molecular Weight:
191.1834
MDL Number:
MFCD00167216
IUPAC Name:
isoquinoline-3-carboxylic acid;hydrate
InChI:
InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChI Key:
IXFLTVWYYQIVRB-UHFFFAOYSA-N
SMILES:
OC(=O)c1ncc2c(c1)cccc2.O
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
191.186g/mol
Monoisotopic Mass:
191.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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