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21259-77-8 | 1-Isoquinolinecarbonitrile,2-benzoyl-1,2-dihydro-3-methyl-
CAS No: 21259-77-8 Catalog No: AG007OL0 MDL No:
Product Description
Catalog Number:
AG007OL0
Chemical Name:
1-Isoquinolinecarbonitrile,2-benzoyl-1,2-dihydro-3-methyl-
CAS Number:
21259-77-8
Molecular Formula:
C18H14N2O
Molecular Weight:
274.3166
IUPAC Name:
2-benzoyl-3-methyl-1H-isoquinoline-1-carbonitrile
InChI:
InChI=1S/C18H14N2O/c1-13-11-15-9-5-6-10-16(15)17(12-19)20(13)18(21)14-7-3-2-4-8-14/h2-11,17H,1H3
InChI Key:
XZDFOLUDAFZNQX-UHFFFAOYSA-N
SMILES:
N#CC1c2ccccc2C=C(N1C(=O)c1ccccc1)C
NSC Number:
101033
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.323g/mol
Monoisotopic Mass:
274.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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