Geometry & MOs

Info

ID:	236075
PubChem CID:	92711456
Reduced:	SN2O2C27H28 (1)
Stoich.:	AB2C2D27E28 (1)
Weight, g/mol:	444.189651
ΔH_f, kcal/mol:	16.34
Dipole, Da:	3.96
IP(EA), eV:	-8.19(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@@H]2C3=C(CCN2CC4=CC=CC=C4C#N)C5=C(S3)CCCC5)OC

DOS

IR

Vibrations