Geometry & MOs

Info

ID:	169540
PubChem CID:	75117941
Reduced:	S2N3O4C21H23 (1)
Stoich.:	A2B3C4D21E23 (1)
Weight, g/mol:	463.204196
ΔH_f, kcal/mol:	-87.53
Dipole, Da:	2.11
IP(EA), eV:	-8.94(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-butyl-12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)CSCCNC(=O)C3=CC4=C(C=C3)OCCCO4)C

DOS

IR

Vibrations