METHYL 12-(P-METHYLPHENYL)-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE

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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 WCLHTKVALBUQJO-QLBJFCOMSA-N
Smiles COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(Nc4ccc(C)cc4)cc23)[N+](=O)[O-]
InChI
InChI=1S/C25H28N2O5/c1-15-6-8-16(9-7-15)26-19-13-18-17(12-20(19)27(30)31)21(28)14-22-24(18,2)10-5-11-25(22,3)23(29)32-4/h6-9,12-13,22,26H,5,10-11,14H2,1-4H3/t22-,24-,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N2O5
Molecular Weight 436.5
AlogP 5.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 101.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2262384
PubChem 76319445
CONTENTS