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73480-85-0 | Isoquinoline, 1,3,6-trimethyl-
CAS No: 73480-85-0 Catalog No: AG005NC4 MDL No:
Product Description
Catalog Number:
AG005NC4
Chemical Name:
Isoquinoline, 1,3,6-trimethyl-
CAS Number:
73480-85-0
Molecular Formula:
C12H13N
Molecular Weight:
171.2383
IUPAC Name:
1,3,6-trimethylisoquinoline
InChI:
InChI=1S/C12H13N/c1-8-4-5-12-10(3)13-9(2)7-11(12)6-8/h4-7H,1-3H3
InChI Key:
ZRSRILFUBSWCSK-UHFFFAOYSA-N
SMILES:
Cc1ccc2c(c1)cc(nc2C)C
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.105g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.243g/mol
Monoisotopic Mass:
171.105g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
12.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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