5-fluoro-1H-indole-2-carbohydrazide

• ChemBase ID: 36093
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: [nH]1c(cc2c1ccc(c2)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C9H8FN3O/c10-6-1-2-7-5(3-6)4-8(12-7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
• InChIKey: IUDHWGKGJUROAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 5-fluoro-1H-indole-2-carbohydrazide
• Synonyms: 5-Fluoro-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD01566929
• PubChem SID: 160999400
• PubChem CID: 2728177

CALCULATED PROPERTIES

• Acid pKa: 12.249307
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.68783575
• LogD (pH = 7.4): 0.68885696
• Log P: 0.6888755
• Molar Refractivity: 50.8009 cm^3
• Polarizability: 19.461002 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false