L-HISTIDINAL

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Molecule Category Free-form
UNII J7G22NER35
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 VYOIELONWKIZJS-YFKPBYRVSA-N
Smiles N[C@@H](Cc1c[nH]cn1)C=O
InChI
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O
Molecular Weight 139.16
AlogP -1.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 71.77
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - 1.4 - -

Cross References

Resources Reference
ChEMBL CHEMBL307302
FDA SRS J7G22NER35
PubChem 152657
SureChEMBL SCHEMBL234365
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