N'-(CHLOROACETYL)-2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE

/static/temp/default.svg Search structure
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 NKPAIYCNTAIIHO-UHFFFAOYSA-N
Smiles ClCC(=O)NNC(=O)C1=CC(=O)NC2=C1C(=O)NC(=O)N2
InChI
InChI=1S/C10H8ClN5O5/c11-2-5(18)15-16-8(19)3-1-4(17)12-7-6(3)9(20)14-10(21)13-7/h1H,2H2,(H,15,18)(H,16,19)(H3,12,13,14,17,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8ClN5O5
Molecular Weight 313.65
AlogP -2.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 145.49
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2298945
PubChem 76309682
CONTENTS