Geometry & MOs

Info

ID:	180871
PubChem CID:	76698423
Reduced:	OSF3N5H20C21 (1)
Stoich.:	ABC3D5E20F21 (1)
Weight, g/mol:	496.132048
ΔH_f, kcal/mol:	-114.41
Dipole, Da:	6.84
IP(EA), eV:	-8.91(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C(F)(F)F)C(CNC2=NN=C(S2)C3=CC4=C(C=C3)NC(=O)C4)N

DOS

IR

Vibrations