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887591-28-8 | 3-(3-MORPHOLIN-4-YL-PHENYL)-3-OXO-PROPIONITRILE
CAS No: 887591-28-8 Catalog No: AG004BJB MDL No:
Product Description
Catalog Number:
AG004BJB
Chemical Name:
3-(3-MORPHOLIN-4-YL-PHENYL)-3-OXO-PROPIONITRILE
CAS Number:
887591-28-8
Molecular Formula:
C13H14N2O2
Molecular Weight:
230.2625
IUPAC Name:
3-(3-morpholin-4-ylphenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C13H14N2O2/c14-5-4-13(16)11-2-1-3-12(10-11)15-6-8-17-9-7-15/h1-3,10H,4,6-9H2
InChI Key:
BVIYQRQIFHQBSJ-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1cccc(c1)N1CCOCC1
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.106g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.267g/mol
Monoisotopic Mass:
230.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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