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137025-10-6 | Benzoic acid, 4-(1H-pyrrol-1-ylmethyl)-
CAS No: 137025-10-6 Catalog No: AG0012Q5 MDL No:MFCD04354173
Product Description
Catalog Number:
AG0012Q5
Chemical Name:
Benzoic acid, 4-(1H-pyrrol-1-ylmethyl)-
CAS Number:
137025-10-6
Molecular Formula:
C12H11NO2
Molecular Weight:
201.2212
MDL Number:
MFCD04354173
IUPAC Name:
4-(pyrrol-1-ylmethyl)benzoic acid
InChI:
InChI=1S/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
InChI Key:
BVJRENXLDBXRHV-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Cn1cccc1
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.225g/mol
Monoisotopic Mass:
201.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and biological evaluation of N-carboxyphenylpyrrole derivatives as potent HIV fusion inhibitors targeting gp41. | Journal of medicinal chemistry 20081225 |
| Molecular modeling studies of N-substituted pyrrole derivatives--potential HIV-1 gp41 inhibitors. | Bioorganic & medicinal chemistry 20080315 |
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