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128554-86-9 | 2-Pyrrolidinone, 1-[3-[(2-nitrobenzo[b]thien-3-yl)amino]propyl]-
CAS No: 128554-86-9 Catalog No: AG000Y6S MDL No:
Product Description
Catalog Number:
AG000Y6S
Chemical Name:
2-Pyrrolidinone, 1-[3-[(2-nitrobenzo[b]thien-3-yl)amino]propyl]-
CAS Number:
128554-86-9
Molecular Formula:
C15H17N3O3S
Molecular Weight:
319.3788
IUPAC Name:
1-[3-[(2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one
InChI:
InChI=1S/C15H17N3O3S/c19-13-7-3-9-17(13)10-4-8-16-14-11-5-1-2-6-12(11)22-15(14)18(20)21/h1-2,5-6,16H,3-4,7-10H2
InChI Key:
PYCSBKQLVUIIIG-UHFFFAOYSA-N
SMILES:
O=C1CCCN1CCCNc1c(sc2c1cccc2)[N+](=O)[O-]
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.099g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.379g/mol
Monoisotopic Mass:
319.099g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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