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 IFELZMOWNHMHCP-KNJPPFQYSA-N
Smiles CCN1C(=O)\C(=N/c2c(CC)cc(Cc3cc(CC)c(\N=C\4/C(=O)N(CC)c5ccc(CC)cc45)c(CC)c3Cl)c(Cl)c2CC)\c6cc(CC)ccc16
InChI
InChI=1S/C45H50Cl2N4O2/c1-9-26-17-19-36-34(21-26)42(44(52)50(36)15-7)48-40-28(11-3)23-30(38(46)32(40)13-5)25-31-24-29(12-4)41(33(14-6)39(31)47)49-43-35-22-27(10-2)18-20-37(35)51(16-8)45(43)53/h17-24H,9-16,25H2,1-8H3/b48-42-,49-43-

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H50Cl2N4O2
Molecular Weight 749.81
AlogP 13.25
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 65.34
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2282247