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113502-50-4 | 1H-Pyrrole-1-acetic acid, 2-benzoyl-5-carboxy-
CAS No: 113502-50-4 Catalog No: AG0008SX MDL No:
Product Description
Catalog Number:
AG0008SX
Chemical Name:
1H-Pyrrole-1-acetic acid, 2-benzoyl-5-carboxy-
CAS Number:
113502-50-4
Molecular Formula:
C14H11NO5
Molecular Weight:
273.2408
IUPAC Name:
5-benzoyl-1-(carboxymethyl)pyrrole-2-carboxylic acid
InChI:
InChI=1S/C14H11NO5/c16-12(17)8-15-10(6-7-11(15)14(19)20)13(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)(H,19,20)
InChI Key:
NOYRWUWVKBYFHS-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1c(ccc1C(=O)O)C(=O)c1ccccc1
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.064g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
273.244g/mol
Monoisotopic Mass:
273.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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