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Home > Imidazoles > 828265-54-9
828265-54-9 | 2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-
CAS No: 828265-54-9 Catalog No: AG004XLC MDL No:
Product Description
Catalog Number:
AG004XLC
Chemical Name:
2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-
CAS Number:
828265-54-9
Molecular Formula:
C13H10N2O2
Molecular Weight:
226.2307
IUPAC Name:
4-(imidazol-1-ylmethyl)chromen-2-one
InChI:
InChI=1S/C13H10N2O2/c16-13-7-10(8-15-6-5-14-9-15)11-3-1-2-4-12(11)17-13/h1-7,9H,8H2
InChI Key:
SOWQJCOJWDYZNR-UHFFFAOYSA-N
SMILES:
O=c1cc(Cn2cncc2)c2c(o1)cccc2
Properties
Complexity:
340
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:
1.1
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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