N-{2-[(4-amino-1,2,5-oxadiazol-3-yl)formamido]ethyl}acetamide

• ChemBase ID: 76614
• Molecular Formular: C7H11N5O3
• Molecular Mass: 213.19394
• Monoisotopic Mass: 213.08618924
• SMILES: n1c(c(no1)N)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1nonc1N
• InChI: InChI=1S/C7H11N5O3/c1-4(13)9-2-3-10-7(14)5-6(8)12-15-11-5/h2-3H2,1H3,(H2,8,12)(H,9,13)(H,10,14)
• InChIKey: FTVOATUNYKNYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-amino-1,2,5-oxadiazol-3-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(4-amino-1,2,5-oxadiazol-3-yl)formamido]ethyl}acetamide
• Synonyms: N-(2-Acetamidoethyl)-4-amino-1,2,5-oxadiazole-3-carboxamide; N-[2-(Acetylamino)ethyl]-4-amino-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD02625926
• PubChem SID: 162041518
• PubChem CID: 537871

CALCULATED PROPERTIES

• Acid pKa: 11.36037
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5403485
• LogD (pH = 7.4): -1.54039
• Log P: -1.5403478
• Molar Refractivity: 52.4392 cm^3
• Polarizability: 18.27582 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant