2-AMINO-5-(2-(4-NITROPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID

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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 WWPQKKHLAOGWBK-UHFFFAOYSA-N
Smiles NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccc(cc3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H16N4O6/c20-14(19(26)27)9-10-16(24)22-17(11-5-7-12(8-6-11)23(28)29)21-15-4-2-1-3-13(15)18(22)25/h1-8,14H,9-10,20H2,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16N4O6
Molecular Weight 396.35
AlogP -0.88
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 158.88
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2296353
PubChem 76334820
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