Free Chemical Databases
-
[Synonyms]
NSC118834
AIDS126632
AIDS-126632
NSC 118834
7-Amino-6-oxo-1,2,5-dithiazocane-4-carboxylic acid
26506-45-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 222.2852 [g/mol] Molecular Formula C6H10N2O3S2 XLogP -2.5 H-Bond Donor 3 H-Bond Acceptor 4 Rotatable Bond Count 1 Tautomer Count 2 Exact Mass 222.013284 MonoIsotopic Mass 222.013284 Topological Polar Surface Area 92.4 Heavy Atom Count 13 Formal Charge 0 Complexity 224 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 7-amino-6-oxo-1,2,5-dithiazocane-4-carboxylic acid
Canonical SMILES: C1C(C(=O)NC(CSS1)C(=O)O)N
InChI: InChI=1/C6H10N2O3S2/c7-3-1-12-13-2-4(6(10)11)8-5(3)9/h3-4H,1-2,7H2,(H,8,
9)(H,10,11)/f/h8,10H
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