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1378617-16-3 | Benzenepropanenitrile, 3,5-dihydroxy-β-oxo-
CAS No: 1378617-16-3 Catalog No: AG0013YM MDL No:
Product Description
Catalog Number:
AG0013YM
Chemical Name:
Benzenepropanenitrile, 3,5-dihydroxy-β-oxo-
CAS Number:
1378617-16-3
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
IUPAC Name:
3-(3,5-dihydroxyphenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H7NO3/c10-2-1-9(13)6-3-7(11)5-8(12)4-6/h3-5,11-12H,1H2
InChI Key:
RNOSWKINJRYOST-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1cc(O)cc(c1)O
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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