4-(2,3-dihydro-1,4-benzodioxine-2-amido)benzoic acid

• ChemBase ID: 311385
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13NO5/c18-15(17-11-7-5-10(6-8-11)16(19)20)14-9-21-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,17,18)(H,19,20)
• InChIKey: MUQLQGDBYNKRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-2-amido)benzoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-2-amido)benzoic acid
• Synonyms: 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 309923-57-7
• MDL Number: MFCD02048701

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.906909
• LogD (pH = 7.4): -0.79956716
• Log P: 2.2682028
• Molar Refractivity: 78.3788 cm^3
• Polarizability: 29.643517 Å^3
• Polar Surface Area: 84.86 Å^2