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Home > Quinoline > 808116-39-4
808116-39-4 | Glycine, N-[[4-hydroxy-6-(phenylthio)-3-isoquinolinyl]carbonyl]-
CAS No: 808116-39-4 Catalog No: AG008LPK MDL No:
Product Description
Catalog Number:
AG008LPK
Chemical Name:
Glycine, N-[[4-hydroxy-6-(phenylthio)-3-isoquinolinyl]carbonyl]-
CAS Number:
808116-39-4
Molecular Formula:
C18H14N2O4S
Molecular Weight:
354.3798
IUPAC Name:
2-[(4-hydroxy-6-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
InChI:
InChI=1S/C18H14N2O4S/c21-15(22)10-20-18(24)16-17(23)14-8-13(7-6-11(14)9-19-16)25-12-4-2-1-3-5-12/h1-9,23H,10H2,(H,20,24)(H,21,22)
InChI Key:
HFWAVTLCGIHQMB-UHFFFAOYSA-N
SMILES:
OC(=O)CNC(=O)c1ncc2c(c1O)cc(cc2)Sc1ccccc1
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.067g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
354.38g/mol
Monoisotopic Mass:
354.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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