SZ(+)-(S)-202-791   

GtoPdb Ligand ID: 4318

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 120.39
Molecular weight 358.13
XLogP 5.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(OC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)[N+](=O)[O-])C)C
Isomeric SMILES CC(OC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)[N+](=O)[O-])C)C
InChI InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3
InChI Key LYFZEFDZKPJBJK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
Database Links
CAS Registry No. 97217-83-9 (source: Scifinder)
GtoPdb PubChem SID 178101135
PubChem CID 5026
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