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16209-00-0 | Benzoic acid, 4-(1H-pyrazol-1-yl)-
CAS No: 16209-00-0 Catalog No: AG001SQG MDL No:MFCD02682056
Product Description
Catalog Number:
AG001SQG
Chemical Name:
Benzoic acid, 4-(1H-pyrazol-1-yl)-
CAS Number:
16209-00-0
Molecular Formula:
C10H8N2O2
Molecular Weight:
188.1827
MDL Number:
MFCD02682056
IUPAC Name:
4-pyrazol-1-ylbenzoic acid
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)
InChI Key:
XOEKYPIBVOGCDG-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)n1cccn1
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.059g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.186g/mol
Monoisotopic Mass:
188.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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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