1-CYCLOPROPYL-7-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID

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Molecule Category Free-form
UNII 519X2B4U4R
EPA CompTox DTXSID40160834
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 SAGMQAFQBYWUPS-UHFFFAOYSA-N
Smiles CCN1CCN(CC1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O
InChI
InChI=1S/C19H23N3O3/c1-2-20-7-9-21(10-8-20)14-5-6-15-17(11-14)22(13-3-4-13)12-16(18(15)23)19(24)25/h5-6,11-13H,2-4,7-10H2,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N3O3
Molecular Weight 341.4
AlogP -0.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.09
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 138892-82-7
ChEMBL CHEMBL2260408
FDA SRS 519X2B4U4R
PubChem 71587506
CONTENTS