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Home > Imidazoles > 828265-63-0
828265-63-0 | 2H-1-Benzopyran-2-one, 8-(1H-imidazol-1-ylmethyl)-7-methoxy-
CAS No: 828265-63-0 Catalog No: AG004XL7 MDL No:
Product Description
Catalog Number:
AG004XL7
Chemical Name:
2H-1-Benzopyran-2-one, 8-(1H-imidazol-1-ylmethyl)-7-methoxy-
CAS Number:
828265-63-0
Molecular Formula:
C14H12N2O3
Molecular Weight:
256.2567
IUPAC Name:
8-(imidazol-1-ylmethyl)-7-methoxychromen-2-one
InChI:
InChI=1S/C14H12N2O3/c1-18-12-4-2-10-3-5-13(17)19-14(10)11(12)8-16-7-6-15-9-16/h2-7,9H,8H2,1H3
InChI Key:
NNYYJNBQFWQBPK-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1Cn1cncc1)oc(=O)cc2
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.085g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.261g/mol
Monoisotopic Mass:
256.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.4A^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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