Structure Database (LMSD)

Common Name
Doxycycline
Systematic Name
Synonyms
LM ID
LMPK07000001
Status
Active
Exact Mass
Calculate m/z
444.153268
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JBIWCJUYHHGXTC-AKNGSSGZSA-N
InChi (Click to copy)
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
SMILES (Click to copy)
[C@@]12([H])[C@H]([C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@H]3C)=C([C@]1(O)C(=O)C(=C([C@H]2N(C)C)O)C(=O)N)O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 400.02
Topological Polar Surface Area 181.62
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 0.51
Molar Refractivity 111.31

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Created at
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Updated at
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