Geometry & MOs

Info

ID:	154972
PubChem CID:	56314531
Reduced:	SN2O2C24H28 (1)
Stoich.:	AB2C2D24E28 (1)
Weight, g/mol:	457.218784
ΔH_f, kcal/mol:	-45.37
Dipole, Da:	4.42
IP(EA), eV:	-8.42(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]benzamide

Drug info:

PubChemData

Smile

CC1=C2C(=C(OC2=C(C=C1)C)C(=O)NC3=C(C=C(C=C3)CN4CCSCC4)C)C

DOS

IR

Vibrations