alsterpaullone   Click here for help

GtoPdb Ligand ID: 5925

Synonyms: 9-nitropaullone | NSC-705701
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 88.03
Molecular weight 293.08
XLogP 2.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N+](=O)[O-]
Isomeric SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N+](=O)[O-]
InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChI Key OLUKILHGKRVDCT-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel