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100960-95-0 | 1H-Pyrrole-3-carboxylic acid, 4-acetyl-5-methyl-
CAS No: 100960-95-0 Catalog No: AG0003BD MDL No:
Product Description
Catalog Number:
AG0003BD
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 4-acetyl-5-methyl-
CAS Number:
100960-95-0
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
IUPAC Name:
4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
InChI:
InChI=1S/C8H9NO3/c1-4-7(5(2)10)6(3-9-4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChI Key:
UKEVPIXAWDUTSZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1c[nH]c(c1C(=O)C)C
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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