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Home > Indoles and Oxindole > 77097-83-7
77097-83-7 | 3H-Indolium,3,5,6-trihydroxy-1-methyl-, inner salt, (R)- (9CI)
CAS No: 77097-83-7 Catalog No: AG005QRA MDL No:
Product Description
Catalog Number:
AG005QRA
Chemical Name:
3H-Indolium,3,5,6-trihydroxy-1-methyl-, inner salt, (R)- (9CI)
CAS Number:
77097-83-7
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
IUPAC Name:
(3R)-3,5-dihydroxy-1-methyl-3H-indol-1-ium-6-olate
InChI:
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,9,13H,1H3,(H-,11,12)/t9-/m0/s1
InChI Key:
SQGALJXRAIKYRO-VIFPVBQESA-N
SMILES:
O[C@H]1C=[N+](c2c1cc(O)c(c2)[O-])C
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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