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88414-01-1 | 4,8-Methanothiazolo[5,4-c]azocine(9CI)
CAS No: 88414-01-1 Catalog No: AG004KNB MDL No:
Product Description
Catalog Number:
AG004KNB
Chemical Name:
4,8-Methanothiazolo[5,4-c]azocine(9CI)
CAS Number:
88414-01-1
Molecular Formula:
C9H6N2S
Molecular Weight:
174.2223
IUPAC Name:
3-thia-5,11-diazatricyclo[6.3.1.02,6]dodeca-1(11),2(6),4,7,9-pentaene
InChI:
InChI=1S/C9H6N2S/c1-2-10-7-3-6(1)4-8-9(7)12-5-11-8/h1-2,4-5H,3H2
InChI Key:
RNLLSJLQFQHUEM-UHFFFAOYSA-N
SMILES:
C1=CC2=Cc3c(C(=N1)C2)scn3
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.025g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.221g/mol
Monoisotopic Mass:
174.025g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
53.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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