Free Chemical Databases
-
[Synonyms]
LS-95628
2-Chloro-3-(2-hydroxyethyl)-1,4-naphthoquinone
1,4-NAPHTHOQUINONE, 2-CHLORO-3-(2-HYDROXYETHYL)-
73816-83-8
[Structure]
[ Properties Computed from Structure]
Molecular Weight 236.65106 [g/mol] Molecular Formula C12H9ClO3 XLogP 1.2 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 2 Tautomer Count 3 Exact Mass 236.024022 MonoIsotopic Mass 236.024022 Topological Polar Surface Area 54.4 Heavy Atom Count 16 Formal Charge 0 Complexity 359 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-chloro-3-(2-hydroxyethyl)naphthalene-1,4-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)CCO
InChI: InChI=1/C12H9ClO3/c13-10-9(5-6-14)11(15)7-3-1-2-4-8(7)12(10)16/h1-4,14H,
5-6H2
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