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89029-13-0 | Benzonitrile, 3,4-dihydroxy-5-methoxy-
CAS No: 89029-13-0 Catalog No: AG00442K MDL No:
Product Description
Catalog Number:
AG00442K
Chemical Name:
Benzonitrile, 3,4-dihydroxy-5-methoxy-
CAS Number:
89029-13-0
Molecular Formula:
C8H7NO3
Molecular Weight:
165.1461
IUPAC Name:
3,4-dihydroxy-5-methoxybenzonitrile
InChI:
InChI=1S/C8H7NO3/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-3,10-11H,1H3
InChI Key:
YGUCUUAOQVYHLF-UHFFFAOYSA-N
SMILES:
COc1cc(C#N)cc(c1O)O
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
165.148g/mol
Monoisotopic Mass:
165.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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