Geometry & MOs

Info

ID:	235965
PubChem CID:	92711236
Reduced:	BrN2O5C23H27 (1)
Stoich.:	AB2C5D23E27 (1)
Weight, g/mol:	480.121877
ΔH_f, kcal/mol:	-179.65
Dipole, Da:	4.49
IP(EA), eV:	-8.41(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

CCOC1=C(C=C2[C@H](N(CCC2=C1)C(=O)NC3=CC=CC=C3Br)CC(=O)OC)OCC

DOS

IR

Vibrations