KML110   Click here for help

GtoPdb Ligand ID: 8702

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 66.69
Molecular weight 377.17
XLogP 3.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)C(=O)C1=C(c2ccccc2)c2c(C1C)ccc(c2)[N+](=O)[O-]
Isomeric SMILES CN1CCN(CC1)C(=O)C1=C(c2ccccc2)c2c(C1C)ccc(c2)[N+](=O)[O-]
InChI InChI=1S/C22H23N3O3/c1-15-18-9-8-17(25(27)28)14-19(18)21(16-6-4-3-5-7-16)20(15)22(26)24-12-10-23(2)11-13-24/h3-9,14-15H,10-13H2,1-2H3
InChI Key BBPOBHFPZPRPGB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 252166902
PubChem CID 91827387
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