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16181-60-5 | 3H-Indazol-3-one, 2,3a,4,5,6,7-hexahydro-2-phenyl-
CAS No: 16181-60-5 Catalog No: AG001VWV MDL No:
Product Description
Catalog Number:
AG001VWV
Chemical Name:
3H-Indazol-3-one, 2,3a,4,5,6,7-hexahydro-2-phenyl-
CAS Number:
16181-60-5
Molecular Formula:
C13H14N2O
Molecular Weight:
214.2631
IUPAC Name:
2-phenyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
InChI:
InChI=1S/C13H14N2O/c16-13-11-8-4-5-9-12(11)14-15(13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChI Key:
XTRMRDURQFAJOU-UHFFFAOYSA-N
SMILES:
O=C1C2CCCCC2=NN1c1ccccc1
NSC Number:
97776
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.111g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.268g/mol
Monoisotopic Mass:
214.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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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