BENETHAMINE PENICILLIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: O3S7RWT8R5

Structure
InChI Key JAQPGQYDZJZOIN-LQDWTQKMSA-N
Smile CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CCNCc2ccccc2)cc1
InChI
InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35N3O4S
Molecular Weight 545.71
AlogP 0.86
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 86.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 23.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 52151
ChEMBL CHEMBL2107679
EPA CompTox DTXSID10226072
FDA SRS O3S7RWT8R5
PubChem 65054
SureChEMBL SCHEMBL34236
CONTENTS