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821-27-2 | 3-Pentenoic acid, 5-cyano-
CAS No: 821-27-2 Catalog No: AG004W6J MDL No:
Product Description
Catalog Number:
AG004W6J
Chemical Name:
3-Pentenoic acid, 5-cyano-
CAS Number:
821-27-2
Molecular Formula:
C6H7NO2
Molecular Weight:
125.1253
IUPAC Name:
5-cyanopent-3-enoic acid
InChI:
InChI=1S/C6H7NO2/c7-5-3-1-2-4-6(8)9/h1-2H,3-4H2,(H,8,9)
InChI Key:
LTCGUGJGQJOVJN-UHFFFAOYSA-N
SMILES:
N#CCC=CCC(=O)O
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
125.048g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
125.127g/mol
Monoisotopic Mass:
125.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.1
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