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87476-99-1 | 7,7a,8,9,10,12-hexahydrobenzo[h]pyrrolo[1,2-b]isoquinoline
CAS No: 87476-99-1 Catalog No: AG004FN7 MDL No:
Product Description
Catalog Number:
AG004FN7
Chemical Name:
7,7a,8,9,10,12-hexahydrobenzo[h]pyrrolo[1,2-b]isoquinoline
CAS Number:
87476-99-1
Molecular Formula:
C16H17N
Molecular Weight:
223.3129
IUPAC Name:
1,1-dioxo-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-imine
InChI:
InChI=1S/C21H25N3O3S/c25-28(26)20-10-2-1-9-19(20)21(23-28)22-11-6-14-27-18-8-5-7-17(15-18)16-24-12-3-4-13-24/h1-2,5,7-10,15H,3-4,6,11-14,16H2,(H,22,23)
InChI Key:
IRUOSFAILQOBDE-UHFFFAOYSA-N
SMILES:
C1CN2C(C1)Cc1c(C2)c2ccccc2cc1
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.162g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.509g/mol
Monoisotopic Mass:
399.162g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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