2-[2-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-cyanophenyl)carbamimidamido]acetic acid

• ChemBase ID: 128128
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: N#Cc1ccc(cc1)N/C(=N/Cc1cccc2OCOc12)/NCC(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)N/C(=N/Cc1cccc2c1OCO2)/NCC(=O)O
• InChI: InChI=1S/C18H16N4O4/c19-8-12-4-6-14(7-5-12)22-18(21-10-16(23)24)20-9-13-2-1-3-15-17(13)26-11-25-15/h1-7H,9-11H2,(H,23,24)(H2,20,21,22)
• InChIKey: IHKGGKRBWGTNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-cyanophenyl)carbamimidamido]acetic acid
• IUPAC Traditional name: lugduname
• Synonyms: Lugduname

Database IDs

• CAS Number: 180045-75-4
• PubChem SID: 162222442
• PubChem CID: 57459281
• Chemspider ID: 21106452
• Wikipedia Title: Lugduname

CALCULATED PROPERTIES

• Acid pKa: 2.4886947
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.48502517
• LogD (pH = 7.4): 0.48460743
• Log P: 0.48524415
• Molar Refractivity: 93.6339 cm^3
• Polarizability: 35.14114 Å^3
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true