MNI-135   

GtoPdb Ligand ID: 6219

Synonyms: MNI 135
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 65.25
Molecular weight 401
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cccc(c1)C1=Nc2ccc(cc2NC(=O)CC1)I
Isomeric SMILES N#Cc1cccc(c1)C1=Nc2ccc(cc2NC(=O)CC1)I
InChI InChI=1S/C17H12IN3O/c18-13-4-5-15-16(9-13)21-17(22)7-6-14(20-15)12-3-1-2-11(8-12)10-19/h1-5,8-9H,6-7H2,(H,21,22)/b20-14+
InChI Key SJYIGECDHTXFFG-XSFVSMFZSA-N