(1-amino-2-chloroethylidene)amino furan-2-carboxylate

• ChemBase ID: 86277
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: N(=C(\N)/CCl)\OC(=O)c1ccco1
• Canonical SMILES: ClC/C(=N/OC(=O)c1ccco1)/N
• InChI: InChI=1S/C7H7ClN2O3/c8-4-6(9)10-13-7(11)5-2-1-3-12-5/h1-3H,4H2,(H2,9,10)
• InChIKey: JXGHZQDNTIYJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino furan-2-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino furan-2-carboxylate
• Synonyms: 2-chloro-N'-[(2-furylcarbonyl)oxy]ethanimidamide

Database IDs

• MDL Number: MFCD01571163
• PubChem SID: 162073393
• PubChem CID: 6064810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83086115
• LogD (pH = 7.4): 0.83101404
• Log P: 0.831016
• Molar Refractivity: 45.3758 cm^3
• Polarizability: 17.358917 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true