CL316243   Click here for help

GtoPdb Ligand ID: 3462

Synonyms: CL-316243 | CL316,243
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 4
Rotatable bonds 8
Topological polar surface area 125.32
Molecular weight 421.09
XLogP 2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cc1ccc2c(c1)OC(O2)(C(=O)O)C(=O)O)NCC(c1cccc(c1)Cl)O
Isomeric SMILES C[C@H](Cc1ccc2c(c1)OC(O2)(C(=O)O)C(=O)O)NC[C@@H](c1cccc(c1)Cl)O
InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/t11-,15+/m1/s1
InChI Key JEDJMKTVUPSHFW-ABAIWWIYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
Synonyms Click here for help
CL-316243 | CL316,243
Database Links Click here for help
CAS Registry No. 183720-02-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1204876
GtoPdb PubChem SID 178100458
PubChem CID 5486546
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