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94039-69-7 | 1,2-Propanediol, 3-(4-isoquinolinyloxy)-
CAS No: 94039-69-7 Catalog No: AG006958 MDL No:
Product Description
Catalog Number:
AG006958
Chemical Name:
1,2-Propanediol, 3-(4-isoquinolinyloxy)-
CAS Number:
94039-69-7
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
3-isoquinolin-4-yloxypropane-1,2-diol
InChI:
InChI=1S/C12H13NO3/c14-7-10(15)8-16-12-6-13-5-9-3-1-2-4-11(9)12/h1-6,10,14-15H,7-8H2
InChI Key:
JFCRVNZKNGZNLQ-UHFFFAOYSA-N
SMILES:
OCC(COc1cncc2c1cccc2)O
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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