Geometry & MOs

Info

ID:	1483
PubChem CID:	4580
Reduced:	ClNO6H18C20 (1)
Stoich.:	ABC6D18E20 (1)
Weight, g/mol:	403.082265
ΔH_f, kcal/mol:	-236.31
Dipole, Da:	8.12
IP(EA), eV:	-9.71(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl

DOS

IR

Vibrations