PROPICILLIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J01CE03
UNII: 8X1R260V33

Structure
InChI Key HOCWPKXKMNXINF-XQERAMJGSA-N
Smile CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12
InChI
InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N2O5S
Molecular Weight 378.45
AlogP 1.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 95.94
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 52429
ChEMBL CHEMBL2105612
DrugBank DB13660
DrugCentral 2297
EPA CompTox DTXSID3046291
FDA SRS 8X1R260V33
PubChem 92879
SureChEMBL SCHEMBL35608
CONTENTS