Geometry & MOs

Info

ID:	33373
PubChem CID:	7886122
Reduced:	O2S2N3C21H21 (1)
Stoich.:	A2B2C3D21E21 (1)
Weight, g/mol:	310.113984
ΔH_f, kcal/mol:	-24.32
Dipole, Da:	5.21
IP(EA), eV:	-8.49(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(3-phenylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)CN3C=NC4=C(C3=O)C5=C(S4)CCC5

DOS

IR

Vibrations