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136377-41-8 | 1,6-Methano-3-benzazocine, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-, ethanedioate (1:1) (9CI)
CAS No: 136377-41-8 Catalog No: AG0011TG MDL No:
Product Description
Catalog Number:
AG0011TG
Chemical Name:
1,6-Methano-3-benzazocine, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-, ethanedioate (1:1) (9CI)
CAS Number:
136377-41-8
Molecular Formula:
C13H18N+
Molecular Weight:
188.2887
IUPAC Name:
(8R)-10-methyl-10-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
InChI:
InChI=1S/C13H17N.C2H2O4/c1-14-7-6-10-8-11(9-14)13-5-3-2-4-12(10)13;3-1(4)2(5)6/h2-5,10-11H,6-9H2,1H3;(H,3,4)(H,5,6)/t10?,11-;/m0./s1
InChI Key:
VOIHYGPFXIEUCI-GQNCZFCYSA-N
SMILES:
C[CH2+]1CCC2CN(C1)c1c2cccc1
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
277.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
277.32g/mol
Monoisotopic Mass:
277.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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