3-amino-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one

• ChemBase ID: 185901
• Molecular Formular: C17H12ClNO4
• Molecular Mass: 329.73448
• Monoisotopic Mass: 329.04548555
• SMILES: c1(c(oc2c(c1=O)cc(cc2)Cl)c1cc2c(OCCO2)cc1)N
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(c(o2)c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C17H12ClNO4/c18-10-2-4-12-11(8-10)16(20)15(19)17(23-12)9-1-3-13-14(7-9)22-6-5-21-13/h1-4,7-8H,5-6,19H2
• InChIKey: YPWUSBPKWPIXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-amino-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

Database IDs

• PubChem SID: 164241811
• PubChem CID: 929179

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.200557
• LogD (pH = 7.4): 2.200557
• Log P: 2.200557
• Molar Refractivity: 86.3583 cm^3
• Polarizability: 32.610672 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds