BENZYLPENICILLIN

Search structure
Status: Approved (1947)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01CE01
UNII: Q42T66VG0C

Structure
InChI Key JGSARLDLIJGVTE-MBNYWOFBSA-N
Smile CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI
InChI=1S/C16H18N2O4S/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/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O4S
Molecular Weight 334.4
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 18208
ChEMBL CHEMBL29
DrugBank DB01053
DrugCentral 2082
EPA CompTox DTXSID5046934
FDA SRS Q42T66VG0C
Human Metabolome Database HMDB15186
Guide to Pharmacology 4796
KEGG C05551
PDB PNN
PharmGKB PA450842
PubChem 5904
SureChEMBL SCHEMBL3783
ZINC ZINC000003871701
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