(S)-3-BENZYLPIPERAZINE-2,5-DIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UZOJHXFWJFSFAI-VIFPVBQESA-N
Smiles O=C1CNC(=O)[C@H](Cc2ccccc2)N1
InChI
InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O2
Molecular Weight 204.23
AlogP 0.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2074841
PubChem 7076549
SureChEMBL SCHEMBL1673516
CONTENTS