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7661-42-9 | 3-BUTYLISOQUINOLINE
CAS No: 7661-42-9 Catalog No: AG005JAG MDL No:
Product Description
Catalog Number:
AG005JAG
Chemical Name:
3-BUTYLISOQUINOLINE
CAS Number:
7661-42-9
Molecular Formula:
C13H15N
Molecular Weight:
185.2649
IUPAC Name:
3-butylisoquinoline
InChI:
InChI=1S/C13H15N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-14-13/h4-7,9-10H,2-3,8H2,1H3
InChI Key:
OKQPDIASPWSCFS-UHFFFAOYSA-N
SMILES:
CCCCc1ncc2c(c1)cccc2
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.12g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
185.27g/mol
Monoisotopic Mass:
185.12g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
12.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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