VU0400195   Click here for help

GtoPdb Ligand ID: 6233

Synonyms: ML182
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 79.37
Molecular weight 393.09
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C2C3C=CC(C2C(=O)N1c1ccc(cc1Cl)NC(=O)c1ccccn1)C3
Isomeric SMILES O=C1C2[C@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccc(cc1Cl)NC(=O)c1ccccn1)C3
InChI InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18?/m1/s1
InChI Key LJUABYFUJVRUSJ-KNGMQDLYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
ML182
Database Links Click here for help
GtoPdb PubChem SID 178102854
PubChem CID 46869947
Search Google for chemical match using the InChIKey LJUABYFUJVRUSJ-KNGMQDLYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey LJUABYFUJVRUSJ-KNGMQDLYSA-N