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Home > Nitro Compounds > 69405-50-1
69405-50-1 | 3-NITRO-4-PYRROLIDIN-1-YL-1-THIOCOUMARIN
CAS No: 69405-50-1 Catalog No: AG005MG7 MDL No:
Product Description
Catalog Number:
AG005MG7
Chemical Name:
3-NITRO-4-PYRROLIDIN-1-YL-1-THIOCOUMARIN
CAS Number:
69405-50-1
Molecular Formula:
C13H12N2O3S
Molecular Weight:
276.3110
IUPAC Name:
3-nitro-4-pyrrolidin-1-ylthiochromen-2-one
InChI:
InChI=1S/C13H12N2O3S/c16-13-12(15(17)18)11(14-7-3-4-8-14)9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2
InChI Key:
CHWJRSGPNCEBJT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(=O)sc2c(c1N1CCCC1)cccc2
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.31g/mol
Monoisotopic Mass:
276.057g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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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