(+/-)-1-ETHYLAMINO-2-NITRO-1-{((TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE

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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 XRRCCGWTVBDWJZ-RMKNXTFCSA-N
Smiles CCN\C(=C/[N+](=O)[O-])\NCC1CCOC1
InChI
InChI=1S/C9H17N3O3/c1-2-10-9(6-12(13)14)11-5-8-3-4-15-7-8/h6,8,10-11H,2-5,7H2,1H3/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17N3O3
Molecular Weight 215.25
AlogP -0.17
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 79.11
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2269262
PubChem 15278152
SureChEMBL SCHEMBL8547465
CONTENTS