6-CHLORO-N2,N4-BIS(4-NITROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

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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 KUZIGUJCUPMCRL-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)[N+](=O)[O-])n2)cc1
InChI
InChI=1S/C15H10ClN7O4/c16-13-19-14(17-9-1-5-11(6-2-9)22(24)25)21-15(20-13)18-10-3-7-12(8-4-10)23(26)27/h1-8H,(H2,17,18,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10ClN7O4
Molecular Weight 387.74
AlogP 4.73
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 154.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2236813
PubChem 16885
SureChEMBL SCHEMBL8973131
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