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26165-59-3 | Benzoic acid, 3-[2-(4-bromophenyl)-5-methyl-1H-pyrrol-1-yl]-
CAS No: 26165-59-3 Catalog No: AG002RYN MDL No:
Product Description
Catalog Number:
AG002RYN
Chemical Name:
Benzoic acid, 3-[2-(4-bromophenyl)-5-methyl-1H-pyrrol-1-yl]-
CAS Number:
26165-59-3
Molecular Formula:
C18H14BrNO2
Molecular Weight:
356.2133
IUPAC Name:
3-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]benzoic acid
InChI:
InChI=1S/C18H14BrNO2/c1-12-5-10-17(13-6-8-15(19)9-7-13)20(12)16-4-2-3-14(11-16)18(21)22/h2-11H,1H3,(H,21,22)
InChI Key:
XMDHKGQVRBXHFE-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1ccc(n1c1cccc(c1)C(=O)O)C
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.021g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.219g/mol
Monoisotopic Mass:
355.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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