Geometry & MOs

Info

ID:	140716
PubChem CID:	52746166
Reduced:	ClN2O2S2H21C22 (1)
Stoich.:	AB2C2D2E21F22 (1)
Weight, g/mol:	367.214744
ΔH_f, kcal/mol:	-27.28
Dipole, Da:	5.24
IP(EA), eV:	-8.81(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(4-tert-butylphenoxy)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)CSCC(=O)N[C@H](C2=CC=C(C=C2)Cl)C3=CSC=C3

DOS

IR

Vibrations