ITASETRON

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Synonyms
Status
Molecule Category Free-form
UNII 00S0D0OEKR
EPA CompTox DTXSID9048803

Structure

InChI Key RWXRJSRJIITQAK-ZSBIGDGJSA-N
Smiles CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2
InChI
InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)/t10-,11+,12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N4O2
Molecular Weight 300.36
AlogP 1.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 70.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEBI 140079
ChEMBL CHEMBL2105109
FDA SRS 00S0D0OEKR
SureChEMBL SCHEMBL62123
CONTENTS