Geometry & MOs

Info

ID:	33369
PubChem CID:	7886099
Reduced:	SO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	350.070069
ΔH_f, kcal/mol:	-26.65
Dipole, Da:	4.32
IP(EA), eV:	-8.71(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN(C)C(=O)CN2C=NC3=C(C2=O)C4=C(S3)CCC4

DOS

IR

Vibrations