Geometry & MOs

Info

ID:	236092
PubChem CID:	92711504
Reduced:	NSO6C24H31 (1)
Stoich.:	ABC6D24E31 (1)
Weight, g/mol:	449.150823
ΔH_f, kcal/mol:	-245.08
Dipole, Da:	4.62
IP(EA), eV:	-8.38(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=C2[C@H](N(CCC2=C1)S(=O)(=O)C3=C(C=C(C=C3C)C)C)CC(=O)O)OCC

DOS

IR

Vibrations