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20217-99-6 | 2,4,6-Cycloheptatrien-1-one, 3,7-dichloro-2-hydroxy-
CAS No: 20217-99-6 Catalog No: AG00283H MDL No:
Product Description
Catalog Number:
AG00283H
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 3,7-dichloro-2-hydroxy-
CAS Number:
20217-99-6
Molecular Formula:
C7H4Cl2O2
Molecular Weight:
191.0115
IUPAC Name:
3,7-dichloro-2-hydroxycyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11)
InChI Key:
XLBHEAVQEWJZAG-UHFFFAOYSA-N
SMILES:
Clc1cccc(c(c1=O)O)Cl
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.959g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
191.007g/mol
Monoisotopic Mass:
189.959g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Studies on the anti-hepatitis C virus activity of newly synthesized tropolone derivatives: identification of NS3 helicase inhibitors that specifically inhibit subgenomic HCV replication. | Bioorganic & medicinal chemistry 20100715 |
| Dynamical hydrogen atom tunneling in dichlorotropolone: a combined quantum, semiclassical, and classical study. | The Journal of chemical physics 20050322 |
| Semiclassical tunneling splittings from short time dynamics: Herman-Kluk-propagation and harmonic inversion. | The Journal of chemical physics 20040301 |
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