2-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-2-methylpropane-1,3-diol

• ChemBase ID: 78767
• Molecular Formular: C11H13Cl2NO3
• Molecular Mass: 278.13182
• Monoisotopic Mass: 277.02724864
• SMILES: N(=C\c1c(c(cc(c1)Cl)Cl)O)/C(CO)(CO)C
• Canonical SMILES: OCC(/N=C/c1cc(Cl)cc(c1O)Cl)(CO)C
• InChI: InChI=1S/C11H13Cl2NO3/c1-11(5-15,6-16)14-4-7-2-8(12)3-9(13)10(7)17/h2-4,15-17H,5-6H2,1H3
• InChIKey: DIHGZQTUNKSDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-2-methylpropane-1,3-diol
• IUPAC Traditional name: 2-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-2-methylpropane-1,3-diol
• Synonyms: 2-[(3,5-dichloro-2-hydroxybenzylidene)amino]-2-methylpropane-1,3-diol

Database IDs

• MDL Number: MFCD00115906
• PubChem SID: 162043530
• PubChem CID: 5380621

CALCULATED PROPERTIES

• Acid pKa: 6.8627605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7676088
• LogD (pH = 7.4): 1.1502581
• Log P: 1.7867495
• Molar Refractivity: 68.0793 cm^3
• Polarizability: 25.970137 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true