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 KLGORNDIWRQUJW-XRXZHQAKSA-N
Smiles O=C1N(Cc2ccccc2)c3ccccc3/C/1=N/c4ccc(Oc5ccc(cc5)\N=C\6/C(=O)N(Cc7ccccc7)c8ccccc68)cc4
InChI
InChI=1S/C42H30N4O3/c47-41-39(35-15-7-9-17-37(35)45(41)27-29-11-3-1-4-12-29)43-31-19-23-33(24-20-31)49-34-25-21-32(22-26-34)44-40-36-16-8-10-18-38(36)46(42(40)48)28-30-13-5-2-6-14-30/h1-26H,27-28H2/b43-39-,44-40-

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H30N4O3
Molecular Weight 638.71
AlogP 8.32
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 74.57
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2282250