5-(2-chlorophenyl)furan-2-carbohydrazide

• ChemBase ID: 6360
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: Clc1ccccc1c1oc(cc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
• InChIKey: XQMRHWSGTVEDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(2-chlorophenyl)furan-2-carbohydrazide
• Synonyms: 5-(2-chlorophenyl)furan-2-carbohydrazide

Database IDs

• PubChem SID: 162103442
• PubChem CID: 4697633

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.507592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7584239
• LogD (pH = 7.4): 1.7589189
• Log P: 1.7589282
• Molar Refractivity: 61.8299 cm^3
• Polarizability: 24.293633 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.33
• LOG S: -3.49
• Solubility (Water): 7.69e-02 g/l

DETAILS

DrugBank - DB08757

Drug information: experimental