TYROPANOIC ACID

Search structure
Synonyms:
Status: Approved (1969)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: V08AC09
UNII: 4F05V145YR

Structure
InChI Key YMOXVLQZFAUUKI-UHFFFAOYSA-N
Smile CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
InChI
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18I3NO3
Molecular Weight 641.02
AlogP 4.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 66.4
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEBI 135862
ChEMBL CHEMBL1201261
DrugBank DB09340
DrugCentral 2785
EPA CompTox DTXSID5048269
FDA SRS 4F05V145YR
SureChEMBL SCHEMBL2788021
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