Geometry & MOs

Info

ID:	84798
PubChem CID:	49869967
Reduced:	ClNO2C36H55 (1)
Stoich.:	ABC2D36E55 (1)
Weight, g/mol:	407.061672
ΔH_f, kcal/mol:	-117.52
Dipole, Da:	2.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.177247
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-hydroxy-4-oxo-8-[3-(trifluoromethyl)phenyl]chromene-3-carbonyl]amino]acetic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCC)OC)CC3=CC=CC=C3Cl

DOS

IR

Vibrations