2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-NBUTYL-1H-BENZIMIDAZOL-5-AMINE

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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 CVQWUTSERSTCSH-UHFFFAOYSA-N
Smiles CCCCNc1ccc2c(c1)nc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nnn[nH]5
InChI
InChI=1S/C29H33N7/c1-3-5-11-28-31-26-19-23(30-18-6-4-2)16-17-27(26)36(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-32-34-35-33-29/h7-10,12-17,19,30H,3-6,11,18,20H2,1-2H3,(H,32,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33N7
Molecular Weight 479.62
AlogP 6.66
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 84.31
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2298789
PubChem 73426499
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