N1-(7-CHLOROQUINOLIN-4-YL)PROPANE-1,3-DIAMINE

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Synonyms
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 YXPOTYIIRALLPH-UHFFFAOYSA-N
Smiles NCCCNc1ccnc2cc(Cl)ccc12
InChI
InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14ClN3
Molecular Weight 235.71
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 50.94
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL235241
PubChem 245076
SureChEMBL SCHEMBL1147310
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