[3H]folinic acid   

GtoPdb Ligand ID: 6690

   
Compound class: Synthetic organic
Comment: Location of tritium is unknown.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 7
Rotatable bonds 11
Topological polar surface area 219.84
Molecular weight 473.17
XLogP -1.66
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES O=CN1C(CNc2ccc(cc2)C(=O)NC(C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N
Isomeric SMILES O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N
InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
InChI Key VVIAGPKUTFNRDU-ABLWVSNPSA-N
Classification
Compound class Synthetic organic
Database Links
ChEMBL Ligand CHEMBL1679
DrugCentral Ligand 1232
GtoPdb PubChem SID 178103302
PubChem CID 6006
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