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20922-03-6 | Isoquinoline, 1-(1-methylethyl)-
CAS No: 20922-03-6 Catalog No: AG002K4H MDL No:MFCD11977491
Product Description
Catalog Number:
AG002K4H
Chemical Name:
Isoquinoline, 1-(1-methylethyl)-
CAS Number:
20922-03-6
Molecular Formula:
C12H13N
Molecular Weight:
171.2383
MDL Number:
MFCD11977491
IUPAC Name:
1-propan-2-ylisoquinoline
InChI:
InChI=1S/C12H13N/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3
InChI Key:
FMJXFOQSCMCXGZ-UHFFFAOYSA-N
SMILES:
CC(c1nccc2c1cccc2)C
Properties
Complexity:
165
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:
1
Topological Polar Surface Area:
12.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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