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819884-03-2 | 1-Azulenecarboxylic acid, 3-cyano-2-propyl-
CAS No: 819884-03-2 Catalog No: AG004Z23 MDL No:
Product Description
Catalog Number:
AG004Z23
Chemical Name:
1-Azulenecarboxylic acid, 3-cyano-2-propyl-
CAS Number:
819884-03-2
Molecular Formula:
C15H13NO2
Molecular Weight:
239.2692
IUPAC Name:
3-cyano-2-propylazulene-1-carboxylic acid
InChI:
InChI=1S/C15H13NO2/c1-2-6-11-13(9-16)10-7-4-3-5-8-12(10)14(11)15(17)18/h3-5,7-8H,2,6H2,1H3,(H,17,18)
InChI Key:
OTPDHTBTSCXRCL-UHFFFAOYSA-N
SMILES:
CCCc1c(C#N)c2c(c1C(=O)O)ccccc2
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.095g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
239.274g/mol
Monoisotopic Mass:
239.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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