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1613-37-2 | Quinoline, 1-oxide
CAS No: 1613-37-2 Catalog No: AG001SB9 MDL No:MFCD00006737
Product Description
Catalog Number:
AG001SB9
Chemical Name:
Quinoline, 1-oxide
CAS Number:
1613-37-2
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
MDL Number:
MFCD00006737
IUPAC Name:
1-oxidoquinolin-1-ium
InChI:
InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChI Key:
GIIWGCBLYNDKBO-UHFFFAOYSA-N
SMILES:
[O-][n+]1cccc2c1cccc2
EC Number:
216-560-6
Properties
Complexity:
138
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.053g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
145.161g/mol
Monoisotopic Mass:
145.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
25.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk). | Journal of medicinal chemistry 20050505 |
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