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115732-15-5 | 3-Isoquinolinecarboxylic acid, 2-benzoyl-1,2,3,4-tetrahydro-, (S)- (9CI)
CAS No: 115732-15-5 Catalog No: AG000GTL MDL No:MFCD09863490
Product Description
Catalog Number:
AG000GTL
Chemical Name:
3-Isoquinolinecarboxylic acid, 2-benzoyl-1,2,3,4-tetrahydro-, (S)- (9CI)
CAS Number:
115732-15-5
Molecular Formula:
C17H15NO3
Molecular Weight:
281.3059
MDL Number:
MFCD09863490
IUPAC Name:
2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)
InChI Key:
QBBPKILWLZTVIC-UHFFFAOYSA-N
SMILES:
OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.311g/mol
Monoisotopic Mass:
281.105g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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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