4-(4-OXO-3-(4-(5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE

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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 KXPVLPUHNZVVDI-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccc(cc5)C6=NNC(C6)c7ccccc7
InChI
InChI=1S/C36H28N4O4S/c1-24-11-21-30(22-12-24)45(42,43)44-29-19-15-27(16-20-29)35-37-32-10-6-5-9-31(32)36(41)40(35)28-17-13-26(14-18-28)34-23-33(38-39-34)25-7-3-2-4-8-25/h2-22,33,38H,23H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H28N4O4S
Molecular Weight 612.7
AlogP 6.95
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 108.81
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2282793
PubChem 76327198
CONTENTS