2-(3,5-dichlorophenyl)morpholine; oxalic acid

• ChemBase ID: 76281
• Molecular Formular: C12H13Cl2NO5
• Molecular Mass: 322.14132
• Monoisotopic Mass: 321.01707788
• SMILES: O=C(C(=O)O)O.N1CC(c2cc(cc(c2)Cl)Cl)OCC1
• Canonical SMILES: OC(=O)C(=O)O.Clc1cc(cc(c1)Cl)C1OCCNC1
• InChI: InChI=1S/C10H11Cl2NO.C2H2O4/c11-8-3-7(4-9(12)5-8)10-6-13-1-2-14-10;3-1(4)2(5)6/h3-5,10,13H,1-2,6H2;(H,3,4)(H,5,6)
• InChIKey: SCMJVEVHDSRJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)morpholine; oxalic acid
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)morpholine; oxalic acid
• Synonyms: 2-(3,5-dichlorophenyl) morpholine oxalate

Database IDs

• MDL Number: MFCD03840013
• PubChem SID: 162041188
• PubChem CID: 17749808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16433574
• LogD (pH = 7.4): 1.8963206
• Log P: 2.5809505
• Molar Refractivity: 57.6603 cm^3
• Polarizability: 22.94136 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true