(1R)-1-[(E)-(prop-2-en-1-ylidene)amino]-2,3-dihydro-1H-inden-4-ol

• ChemBase ID: 6092
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: C=C/C=N/[C@@H]1CCc2c1cccc2O
• Canonical SMILES: Oc1cccc2c1CC[C@H]2/N=C/C=C
• InChI: InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1
• InChIKey: OFWOPQIDDNCCLL-KAQJVSAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(E)-(prop-2-en-1-ylidene)amino]-2,3-dihydro-1H-inden-4-ol
• IUPAC Traditional name: (1R)-1-[(E)-prop-2-en-1-ylideneamino]-2,3-dihydro-1H-inden-4-ol
• Synonyms: 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN

Database IDs

• PubChem SID: 160969517; 99444951
• PubChem CID: 5494443

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6354342
• LogD (pH = 7.4): 2.5330899
• Log P: 2.5758007
• Molar Refractivity: 57.4941 cm^3
• Polarizability: 21.66551 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -3.35
• Solubility (Water): 8.27e-02 g/l

DETAILS

DrugBank - DB08480

Drug information: experimental