(2R)-1-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-1-oxopropan-2-aminium bromide

• ChemBase ID: 184025
• Molecular Formular: C18H15BrFNO5
• Molecular Mass: 424.2178032
• Monoisotopic Mass: 423.01176281
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]([NH3+])C)cc2)Oc1ccc(F)cc1.[Br-]
• Canonical SMILES: O=C([C@H]([NH3+])C)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F.[Br-]
• InChI: InChI=1S/C18H14FNO5.BrH/c1-10(20)18(22)25-13-6-7-14-15(8-13)23-9-16(17(14)21)24-12-4-2-11(19)3-5-12;/h2-10H,20H2,1H3;1H/t10-;/m1./s1
• InChIKey: GONCYOYJMJFTPU-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-1-oxopropan-2-aminium bromide
• IUPAC Traditional name: (2R)-1-{[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy}-1-oxopropan-2-aminium bromide

Database IDs

• PubChem SID: 164239935
• PubChem CID: 52993348

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1418815
• LogD (pH = 7.4): 2.4821773
• Log P: 2.621106
• Molar Refractivity: 98.0106 cm^3
• Polarizability: 33.346596 Å^3
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds