Geometry & MOs

Info

ID:	236087
PubChem CID:	92711489
Reduced:	ClN2O5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	448.140114
ΔH_f, kcal/mol:	-176.13
Dipole, Da:	6.55
IP(EA), eV:	-8.6(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C2[C@@H](N(CCC2=C1)CC(=O)NCC3=CC=CC=C3Cl)CC(=O)O)OC

DOS

IR

Vibrations