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86731-90-0 | 1-Benzyl-1H-pyrrole-3,4-dicarboxylic acid
CAS No: 86731-90-0 Catalog No: AG004T1Q MDL No:MFCD13563141
Product Description
Catalog Number:
AG004T1Q
Chemical Name:
1-Benzyl-1H-pyrrole-3,4-dicarboxylic acid
CAS Number:
86731-90-0
Molecular Formula:
C13H11NO4
Molecular Weight:
245.2307
MDL Number:
MFCD13563141
IUPAC Name:
1-benzylpyrrole-3,4-dicarboxylic acid
InChI:
InChI=1S/C13H11NO4/c15-12(16)10-7-14(8-11(10)13(17)18)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,15,16)(H,17,18)
InChI Key:
JIDODOMERXIGRG-UHFFFAOYSA-N
SMILES:
OC(=O)c1cn(cc1C(=O)O)Cc1ccccc1
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.069g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
245.234g/mol
Monoisotopic Mass:
245.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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