Geometry & MOs

Info

ID:	173693
PubChem CID:	75670580
Reduced:	O3N4C25H41 (1)
Stoich.:	A3B4C25D41 (1)
Weight, g/mol:	380.184841
ΔH_f, kcal/mol:	-104.24
Dipole, Da:	6.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752246
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)OC)NC1CCN(CC1)C2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC

DOS

IR

Vibrations