N-(2-BROMOBENZYL)-4,5-DIHYDROOXAZOL-2-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 BPZHPDJXOVPLLX-UHFFFAOYSA-N
Smiles Brc1ccccc1CNC2=NCCO2
InChI
InChI=1S/C10H11BrN2O/c11-9-4-2-1-3-8(9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11BrN2O
Molecular Weight 255.11
AlogP 2.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 33.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2286085
PubChem 50913707
SureChEMBL SCHEMBL1179180
CONTENTS