2-aminonon-8-enoic acid

• ChemBase ID: 115961
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C(N)CCCCCC=C)O
• Canonical SMILES: C=CCCCCCC(C(=O)O)N
• InChI: InChI=1S/C9H17NO2/c1-2-3-4-5-6-7-8(10)9(11)12/h2,8H,1,3-7,10H2,(H,11,12)
• InChIKey: LKMSSWRWDBZUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminonon-8-enoic acid
• IUPAC Traditional name: 2-aminonon-8-enoic acid
• Synonyms: 2-aminonon-8-enoic acid

Database IDs

• MDL Number: MFCD21091762
• PubChem SID: 162101424
• PubChem CID: 66523634

CALCULATED PROPERTIES

• Acid pKa: 2.864973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39917895
• LogD (pH = 7.4): -0.4013738
• Log P: -0.39869168
• Molar Refractivity: 48.0704 cm^3
• Polarizability: 19.101658 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.88073

Product Information

• Purity: 95%