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131172-66-2 | 1H-Pyrrole-2-carboxylic acid, 1-ethenyl-5-(4-methylphenyl)-
CAS No: 131172-66-2 Catalog No: AG000VNK MDL No:MFCD01217353
Product Description
Catalog Number:
AG000VNK
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 1-ethenyl-5-(4-methylphenyl)-
CAS Number:
131172-66-2
Molecular Formula:
C14H13NO2
Molecular Weight:
227.2585
MDL Number:
MFCD01217353
IUPAC Name:
1-ethenyl-5-(4-methylphenyl)pyrrole-2-carboxylic acid
InChI:
InChI=1S/C14H13NO2/c1-3-15-12(8-9-13(15)14(16)17)11-6-4-10(2)5-7-11/h3-9H,1H2,2H3,(H,16,17)
InChI Key:
RNHLYONFHRHIPV-UHFFFAOYSA-N
SMILES:
C=Cn1c(ccc1c1ccc(cc1)C)C(=O)O
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.095g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
227.263g/mol
Monoisotopic Mass:
227.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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