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1803570-98-0 | isoquinoline-5-sulfonic acid hydrate
CAS No: 1803570-98-0 Catalog No: AG01BEBH MDL No:MFCD03428073
Product Description
Catalog Number:
AG01BEBH
Chemical Name:
isoquinoline-5-sulfonic acid hydrate
CAS Number:
1803570-98-0
Molecular Formula:
C9H9NO4S
Molecular Weight:
227.2371
MDL Number:
MFCD03428073
IUPAC Name:
isoquinoline-5-sulfonic acid;hydrate
InChI:
InChI=1S/C9H7NO3S.H2O/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9;/h1-6H,(H,11,12,13);1H2
InChI Key:
AMEJJLRNILNAKZ-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1cccc2c1ccnc2.O
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.025g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
227.234g/mol
Monoisotopic Mass:
227.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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