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85057-78-9 | 5-(ethoxycarbonyl)-3,4-dimethyl-1h-pyrrole-2-carboxylic acid
CAS No: 85057-78-9 Catalog No: AG004PAE MDL No:
Product Description
Catalog Number:
AG004PAE
Chemical Name:
5-(ethoxycarbonyl)-3,4-dimethyl-1h-pyrrole-2-carboxylic acid
CAS Number:
85057-78-9
Molecular Formula:
C10H13NO4
Molecular Weight:
211.2145
IUPAC Name:
5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C10H13NO4/c1-4-15-10(14)8-6(3)5(2)7(11-8)9(12)13/h11H,4H2,1-3H3,(H,12,13)
InChI Key:
OYKJXZRAENDCCO-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c(c(c1C)C)C(=O)O
NSC Number:
121395
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.084g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
211.217g/mol
Monoisotopic Mass:
211.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase. | Bioorganic & medicinal chemistry 20100715 |
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