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1532-72-5 | Isoquinoline, 2-oxide
CAS No: 1532-72-5 Catalog No: AG00HY42 MDL No:MFCD00006903
Product Description
Catalog Number:
AG00HY42
Chemical Name:
Isoquinoline, 2-oxide
CAS Number:
1532-72-5
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
MDL Number:
MFCD00006903
IUPAC Name:
2-oxidoisoquinolin-2-ium
InChI:
InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChI Key:
RZIAABRFQASVSW-UHFFFAOYSA-N
SMILES:
[O-][n+]1ccc2c(c1)cccc2
EC Number:
216-242-7
NSC Number:
153684
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:
0.3
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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