Geometry & MOs

Info

ID:	236088
PubChem CID:	92711492
Reduced:	ClN2O6C22H25 (1)
Stoich.:	AB2C6D22E25 (1)
Weight, g/mol:	373.134779
ΔH_f, kcal/mol:	-209.09
Dipole, Da:	8.52
IP(EA), eV:	-8.32(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)CN2CCC3=CC(=C(C=C3[C@H]2CC(=O)O)OC)OC)Cl

DOS

IR

Vibrations