2-[2-(4-cyanophenyl)-3-cyclononylcarbamimidamido]acetic acid

• ChemBase ID: 129643
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: OC(=O)CN/C(=N\c1ccc(C#N)cc1)/NC1CCCCCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)/N=C(/NC1CCCCCCCC1)\NCC(=O)O
• InChI: InChI=1S/C19H26N4O2/c20-13-15-9-11-17(12-10-15)23-19(21-14-18(24)25)22-16-7-5-3-1-2-4-6-8-16/h9-12,16H,1-8,14H2,(H,24,25)(H2,21,22,23)
• InChIKey: LBDVSPIQWSQRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-cyanophenyl)-3-cyclononylcarbamimidamido]acetic acid
• IUPAC Traditional name: [2-(4-cyanophenyl)-3-cyclononylcarbamimidamido]acetic acid
• Synonyms: Sucrononic acid

Database IDs

• CAS Number: 116869-55-7
• PubChem SID: 162223932
• PubChem CID: 19855121
• Chemspider ID: 14626977
• Wikipedia Title: Sucrononic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9753373
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.821067
• LogD (pH = 7.4): 2.8220267
• Log P: 2.8220687
• Molar Refractivity: 98.305 cm^3
• Polarizability: 37.020287 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true