4-{[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]amino}benzoic acid

• ChemBase ID: 253331
• Molecular Formular: C17H12N4O3
• Molecular Mass: 320.30218
• Monoisotopic Mass: 320.09094026
• SMILES: c1(c2oc(nn2)Nc2ccc(C(=O)O)cc2)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1nnc(o1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H12N4O3/c22-16(23)10-5-7-11(8-6-10)19-17-21-20-15(24-17)13-9-18-14-4-2-1-3-12(13)14/h1-9,18H,(H,19,21)(H,22,23)
• InChIKey: CZUUOBCVHLDUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]amino}benzoic acid
• IUPAC Traditional name: 4-{[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]amino}benzoic acid
• Synonyms: 4-{[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]amino}benzoic acid

Database IDs

• MDL Number: MFCD04632056
• PubChem SID: 164309241
• PubChem CID: 5839314

CALCULATED PROPERTIES

• Acid pKa: 4.5679345
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.880917
• LogD (pH = 7.4): 0.0989841
• Log P: 2.8599765
• Molar Refractivity: 98.3874 cm^3
• Polarizability: 33.97411 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%