CEFONICID

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Synonyms
Status
Molecule Category Free-form
ATC J01DC06
UNII 6532B86WFG
EPA CompTox DTXSID7022758

Structure

InChI Key DYAIAHUQIPBDIP-AXAPSJFSSA-N
Smiles O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChI
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N6O8S3
Molecular Weight 542.58
AlogP -0.92
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 204.91
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 35.0

Related Entries

Cross References

Resources Reference
ChEBI 3491
ChEMBL CHEMBL1601
DrugBank DB01328
DrugCentral 542
FDA SRS 6532B86WFG
Human Metabolome Database HMDB0015423
KEGG C06882
PubChem 43594
SureChEMBL SCHEMBL60350
ZINC ZINC000003830428
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