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332358-90-4 | 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid
CAS No: 332358-90-4 Catalog No: AG01EV8J MDL No:
Product Description
Catalog Number:
AG01EV8J
Chemical Name:
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid
CAS Number:
332358-90-4
Molecular Formula:
C19H19NO2S
Molecular Weight:
325.4247
IUPAC Name:
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C19H19NO2S/c1-19(2)11-13-7-3-4-8-14(13)16(20-19)12-23-17-10-6-5-9-15(17)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChI Key:
FHOXRVCLHWCBCV-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCC1=NC(C)(C)Cc2c1cccc2
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.114g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
325.426g/mol
Monoisotopic Mass:
325.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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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