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26180-27-8 | Benzoic acid, 2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)-
CAS No: 26180-27-8 Catalog No: AG002S3W MDL No:
Product Description
Catalog Number:
AG002S3W
Chemical Name:
Benzoic acid, 2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)-
CAS Number:
26180-27-8
Molecular Formula:
C18H15NO2
Molecular Weight:
277.3172
IUPAC Name:
2-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
InChI:
InChI=1S/C18H15NO2/c1-13-11-12-16(14-7-3-2-4-8-14)19(13)17-10-6-5-9-15(17)18(20)21/h2-12H,1H3,(H,20,21)
InChI Key:
HDBAHTOZGLYRSE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1n1c(C)ccc1c1ccccc1
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.11g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.323g/mol
Monoisotopic Mass:
277.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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