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1361111-50-3 | 4-(Pyridin-3-ylmethyl)oxane-4-carboxylic acid
CAS No: 1361111-50-3 Catalog No: AG01FABX MDL No:
Product Description
Catalog Number:
AG01FABX
Chemical Name:
4-(Pyridin-3-ylmethyl)oxane-4-carboxylic acid
CAS Number:
1361111-50-3
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
IUPAC Name:
4-(pyridin-3-ylmethyl)oxane-4-carboxylic acid
InChI:
InChI=1S/C12H15NO3/c14-11(15)12(3-6-16-7-4-12)8-10-2-1-5-13-9-10/h1-2,5,9H,3-4,6-8H2,(H,14,15)
InChI Key:
ODVSGXBKROKKOJ-UHFFFAOYSA-N
SMILES:
OC(=O)C1(CCOCC1)Cc1cccnc1
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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