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 BBCPXCJOMTXTMA-UHFFFAOYSA-N
Smiles CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)Cc6cccc(c6)[N+](=O)[O-])C(=S)N5N
InChI
InChI=1S/C29H31FN8O5S/c1-17-16-43-27-24-21(14-23(30)25(27)34-10-8-33(2)9-11-34)26(40)22(15-35(17)24)28-32-36(29(44)37(28)31)7-6-20(39)13-18-4-3-5-19(12-18)38(41)42/h3-5,12,14-15,17H,6-11,13,16,31H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31FN8O5S
Molecular Weight 622.67
AlogP 3.24
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 175.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2261039
PubChem 76330164