Geometry & MOs

Info

ID:	121489
PubChem CID:	50770557
Reduced:	ClOS2N4H19C23 (1)
Stoich.:	ABC2D4E19F23 (1)
Weight, g/mol:	462.118418
ΔH_f, kcal/mol:	78.19
Dipole, Da:	3.97
IP(EA), eV:	-9.04(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-benzylsulfanyl-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)N4C2=NN=C4SCC5=CC=C(C=C5)Cl

DOS

IR

Vibrations