NPPB   

GtoPdb Ligand ID: 4270

Synonyms: HOE 144 | HOE-144
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.47
Molecular weight 300.11
XLogP 3.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-]
Isomeric SMILES OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-]
InChI InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChI Key WBSMIPAMAXNXFS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
Synonyms
HOE 144 | HOE-144
Database Links
CAS Registry No. 107254-86-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1256759
GtoPdb PubChem SID 178101087
PubChem CID 4549
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NPPB
Cat. No. 0593