Free Chemical Databases
-
[Synonyms]
STOCK1N-08734
NSC41101
6305-23-3
[Structure]
[ Properties Computed from Structure]
Molecular Weight 265.64922 [g/mol] Molecular Formula C12H8ClNO4 XLogP -0.4 H-Bond Donor 2 H-Bond Acceptor 5 Rotatable Bond Count 3 Tautomer Count 3 Exact Mass 265.014185 MonoIsotopic Mass 265.014185 Topological Polar Surface Area 83.5 Heavy Atom Count 18 Formal Charge 0 Complexity 443 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-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]acetic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NCC(=O)O
InChI: InChI=1/C12H8ClNO4/c13-9-10(14-5-8(15)16)12(18)7-4-2-1-3-6(7)11(9)17/h1-
4,14H,5H2,(H,15,16)/f/h15H
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