(3S,7R,8AS)-7-HYDROXY-3-METHYLHEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-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 JBVUOARNEYAAOS-JKUQZMGJSA-N
Smiles C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChI
InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12)/t4-,5+,6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2O3
Molecular Weight 184.19
AlogP -1.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 69.64
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL456087
PubChem 21580253
SureChEMBL SCHEMBL13657920
CONTENTS