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68050-93-1 | 3-Azabicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 4-ethoxy-
CAS No: 68050-93-1 Catalog No: AG0060ZQ MDL No:
Product Description
Catalog Number:
AG0060ZQ
Chemical Name:
3-Azabicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 4-ethoxy-
CAS Number:
68050-93-1
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
IUPAC Name:
4-ethoxy-3-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
InChI:
InChI=1S/C12H13NO/c1-2-14-12-8-10-5-3-4-6-11(7-10)9-13-12/h3-6,8-9H,2,7H2,1H3
InChI Key:
XYLPMUPZXYFPKO-UHFFFAOYSA-N
SMILES:
CCOc1ncc2Cc(c1)cccc2
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.1g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.242g/mol
Monoisotopic Mass:
187.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
22.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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