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

• ChemBase ID: 120643
• Molecular Formular: C9H9FN4O
• Molecular Mass: 208.1923632
• Monoisotopic Mass: 208.07603915
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)N)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1N)cc(cc2)F
• InChI: InChI=1S/C9H9FN4O/c10-4-1-2-6-5(3-4)7(11)8(13-6)9(15)14-12/h1-3,13H,11-12H2,(H,14,15)
• InChIKey: SHMDWZIYZKCUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoro-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 3-amino-5-fluoro-1H-indole-2-carbohydrazide
• Synonyms: 3-amino-5-fluoro-1H-indole-2-carbohydrazide

Database IDs

• PubChem SID: 162214996
• PubChem CID: 936096

CALCULATED PROPERTIES

• Acid pKa: 15.139663
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.5085312
• LogD (pH = 7.4): 0.5099316
• Log P: 0.5099495
• Molar Refractivity: 55.5013 cm^3
• Polarizability: 20.616453 Å^3
• Polar Surface Area: 96.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true