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Home > Imidazoles > 828265-61-8
828265-61-8 | 2H-1-Benzopyran-2-one, 6-(1H-imidazol-1-ylmethyl)-
CAS No: 828265-61-8 Catalog No: AG004XL8 MDL No:
Product Description
Catalog Number:
AG004XL8
Chemical Name:
2H-1-Benzopyran-2-one, 6-(1H-imidazol-1-ylmethyl)-
CAS Number:
828265-61-8
Molecular Formula:
C13H10N2O2
Molecular Weight:
226.2307
IUPAC Name:
6-(imidazol-1-ylmethyl)chromen-2-one
InChI:
InChI=1S/C13H10N2O2/c16-13-4-2-11-7-10(1-3-12(11)17-13)8-15-6-5-14-9-15/h1-7,9H,8H2
InChI Key:
IYELJSUQTAUCCY-UHFFFAOYSA-N
SMILES:
O=c1ccc2c(o1)ccc(c2)Cn1cncc1
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.235g/mol
Monoisotopic Mass:
226.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. | Journal of medicinal chemistry 20090108 |
| Design, synthesis, and 3D QSAR of novel potent and selective aromatase inhibitors. | Journal of medicinal chemistry 20041230 |
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