3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine

• ChemBase ID: 84786
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: n1c(ccc(n1)Cl)Oc1c2c(c(cc1)C)CCC2
• Canonical SMILES: Clc1ccc(nn1)Oc1ccc(c2c1CCC2)C
• InChI: InChI=1S/C14H13ClN2O/c1-9-5-6-12(11-4-2-3-10(9)11)18-14-8-7-13(15)16-17-14/h5-8H,2-4H2,1H3
• InChIKey: RSMSJGIXSYWGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine
• IUPAC Traditional name: 3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine
• Synonyms: 3-chloro-6-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridazine

Database IDs

• MDL Number: MFCD01570834
• PubChem SID: 162071902
• PubChem CID: 2794923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.215877
• LogD (pH = 7.4): 4.215877
• Log P: 4.215877
• Molar Refractivity: 74.1072 cm^3
• Polarizability: 27.227278 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true