Geometry & MOs

Info

ID:	170477
PubChem CID:	75238847
Reduced:	ClOSN4C14H15 (1)
Stoich.:	ABCD4E14F15 (1)
Weight, g/mol:	454.210387
ΔH_f, kcal/mol:	-9.48
Dipole, Da:	3.17
IP(EA), eV:	-8.84(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-O-tert-butyl 3-O-methyl 7-(phenylmethoxycarbonylaminomethyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

Drug info:

PubChemData

Smile

C1CC2=C(CC1NC(=O)NC3=CC=CC=C3Cl)SC(=N2)N

DOS

IR

Vibrations