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799798-33-7 | Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-
CAS No: 799798-33-7 Catalog No: AG005EU2 MDL No:
Product Description
Catalog Number:
AG005EU2
Chemical Name:
Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-
CAS Number:
799798-33-7
Molecular Formula:
C16H9NO3
Molecular Weight:
263.2476
IUPAC Name:
4-(non-2-en-4,6,8-triynoylamino)benzoic acid
InChI:
InChI=1S/C16H9NO3/c1-2-3-4-5-6-7-8-15(18)17-14-11-9-13(10-12-14)16(19)20/h1,7-12H,(H,17,18)(H,19,20)
InChI Key:
ZMNUDGJNLWIUAJ-UHFFFAOYSA-N
SMILES:
C#CC#CC#C/C=C/C(=O)Nc1ccc(cc1)C(=O)O
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.058g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
263.252g/mol
Monoisotopic Mass:
263.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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