4-amino-3,5-dibromobenzohydrazide

• ChemBase ID: 82296
• Molecular Formular: C7H7Br2N3O
• Molecular Mass: 308.95798
• Monoisotopic Mass: 306.89558586
• SMILES: O=C(c1cc(c(c(c1)Br)N)Br)NN
• Canonical SMILES: NNC(=O)c1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C7H7Br2N3O/c8-4-1-3(7(13)12-11)2-5(9)6(4)10/h1-2H,10-11H2,(H,12,13)
• InChIKey: YFFKNKXNFFNNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dibromobenzohydrazide
• IUPAC Traditional name: 4-amino-3,5-dibromobenzohydrazide
• Synonyms: 4-amino-3,5-dibromobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00122666
• PubChem SID: 162069415
• PubChem CID: 2778341

CALCULATED PROPERTIES

• Acid pKa: 14.553888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2349877
• LogD (pH = 7.4): 1.235977
• Log P: 1.2359897
• Molar Refractivity: 59.5665 cm^3
• Polarizability: 21.770935 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true