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70437-12-6 | Isoquinoline, 3-(phenylethynyl)-
CAS No: 70437-12-6 Catalog No: AG005IWP MDL No:
Product Description
Catalog Number:
AG005IWP
Chemical Name:
Isoquinoline, 3-(phenylethynyl)-
CAS Number:
70437-12-6
Molecular Formula:
C17H11N
Molecular Weight:
229.2759
IUPAC Name:
3-(2-phenylethynyl)isoquinoline
InChI:
InChI=1S/C17H11N/c1-2-6-14(7-3-1)10-11-17-12-15-8-4-5-9-16(15)13-18-17/h1-9,12-13H
InChI Key:
AVJONFHFFSOKMN-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C#Cc1ncc2c(c1)cccc2
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.089g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.282g/mol
Monoisotopic Mass:
229.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
12.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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