2,2'-(4,4'-1,1'-(HYDRAZINE-1,2-DIYLIDENE)BIS(ETHAN-1-YL-1-YLIDENE)BIS(4,1-PHENYLENE))BIS(AZANEDIYL)BIS(OXOMETHYLENE)DIBENZOIC ACID

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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 NMWRRGKIVPWQHR-CQFWSYKGSA-N
Smiles C\C(=N/N=C(\C)/c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)\c3ccc(NC(=O)c4ccccc4C(=O)O)cc3
InChI
InChI=1S/C32H26N4O6/c1-19(21-11-15-23(16-12-21)33-29(37)25-7-3-5-9-27(25)31(39)40)35-36-20(2)22-13-17-24(18-14-22)34-30(38)26-8-4-6-10-28(26)32(41)42/h3-18H,1-2H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42)/b35-19+,36-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H26N4O6
Molecular Weight 562.57
AlogP 4.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 157.51
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2261291
PubChem 76308453
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