Geometry & MOs

Info

ID:	179242
PubChem CID:	76455530
Reduced:	N3S3O6H15C16 (1)
Stoich.:	A3B3C6D15E16 (1)
Weight, g/mol:	391.214744
ΔH_f, kcal/mol:	-118.39
Dipole, Da:	7.36
IP(EA), eV:	-9.56(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,4-dimethylbenzoyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

Drug info:

PubChemData

Smile

CC(=O)SCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CS3)N=O)SC1)C(=O)O

DOS

IR

Vibrations