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24331-94-0 | 1,4-Dihydro-3(2H)-isoquinolinone
CAS No: 24331-94-0 Catalog No: AG00C3E3 MDL No:MFCD03460354
Product Description
Catalog Number:
AG00C3E3
Chemical Name:
1,4-Dihydro-3(2H)-isoquinolinone
CAS Number:
24331-94-0
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD03460354
IUPAC Name:
2,4-dihydro-1H-isoquinolin-3-one
InChI:
InChI=1S/C9H9NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-4H,5-6H2,(H,10,11)
InChI Key:
MGZGPQCRWVOGFE-UHFFFAOYSA-N
SMILES:
O=C1NCc2c(C1)cccc2
EC Number:
246-174-3
NSC Number:
134509
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| NF-kappaB inducing kinase (NIK) inhibitors: identification of new scaffolds using virtual screening. | Bioorganic & medicinal chemistry letters 20100801 |
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