Free Chemical Databases
-
[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 283.32024 [g/mol] Molecular Formula C14H21NO5 XLogP 0.706 H-Bond Donor 2 H-Bond Acceptor 6 Rotatable Bond Count 4 Tautomer Count 2 Exact Mass 283.141973 MonoIsotopic Mass 283.141973 Topological Polar Surface Area 94.9 Heavy Atom Count 20 Formal Charge 0 Complexity 319 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 3 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: but-2-enedioic acid; 6-(dimethylaminomethyl)bicyclo[2.2.1]heptan-5-one
Canonical SMILES: CN(C)CC1C2CCC(C2)C1=O.C(=CC(=O)O)C(=O)O
InChI: InChI=1/C10H17NO.C4H4O4/c1-11(2)6-9-7-3-4-8(5-7)10(9)12;5-3(6)1-2-4(7)8/
h7-9H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/f/h;5,7H
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