2-BUTYL-1-[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-1-H-BENZIMIDAZOLE-5-AMINO

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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 AZOSTBNINXFBNF-UHFFFAOYSA-N
Smiles CCCCc1nc2cc(N)ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5
InChI
InChI=1S/C25H25N7/c1-2-3-8-24-27-22-15-19(26)13-14-23(22)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15H,2-3,8,16,26H2,1H3,(H,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25N7
Molecular Weight 423.51
AlogP 4.78
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 98.3
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2298776
PubChem 76327806
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