11-chloro-5-methyl-2,6-dioxa-7-azatricyclo[7.4.0.03,7]trideca-1(9),10,12-trien-8-one

• ChemBase ID: 128278
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: Clc1cc2C(=O)N3OC(CC3Oc2cc1)C
• Canonical SMILES: CC1CC2N(O1)C(=O)c1c(O2)ccc(c1)Cl
• InChI: InChI=1S/C11H10ClNO3/c1-6-4-10-13(16-6)11(14)8-5-7(12)2-3-9(8)15-10/h2-3,5-6,10H,4H2,1H3
• InChIKey: OJGJQQNLRVNIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-chloro-5-methyl-2,6-dioxa-7-azatricyclo[7.4.0.0^3,^7]trideca-1(9),10,12-trien-8-one
• IUPAC Traditional name: meseclazone
• Synonyms: Meseclazone

Database IDs

• CAS Number: 29053-27-8
• PubChem SID: 162222586
• PubChem CID: 34445
• Chemspider ID: 31698
• KEGG ID: D04941
• Unique Ingredient Identifier: 51KFT71THG
• Wikipedia Title: Meseclazone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.538421
• LogD (pH = 7.4): 2.538421
• Log P: 2.538421
• Molar Refractivity: 57.2182 cm^3
• Polarizability: 22.400042 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled