N-ETHYL-3-METHYLPENTACYCLO[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-4-AMINE

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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 PICQZWRBGKFMON-UHFFFAOYSA-N
Smiles CCNC1C2C3CC4C5CC(C24)C1(C)C35
InChI
InChI=1S/C14H21N/c1-3-15-13-11-8-4-6-7-5-9(10(6)11)14(13,2)12(7)8/h6-13,15H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N
Molecular Weight 203.32
AlogP 1.56
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2259745
PubChem 495226
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