TRYPTOQUIVALINE O

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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 GEURDGODABUDHB-SLFNRPLXSA-N
Smiles C[C@H]1N2[C@@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@H](N5C=Nc6ccccc6C5=O)C2=O
InChI
InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N4O4
Molecular Weight 402.4
AlogP 0.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 93.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2229124
PubChem 46208375
CONTENTS