Geometry & MOs

Info

ID:	41978
PubChem CID:	8148021
Reduced:	ClSO2N3C19H21 (1)
Stoich.:	ABC2D3E19F21 (1)
Weight, g/mol:	389.096476
ΔH_f, kcal/mol:	-16.97
Dipole, Da:	6.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867794
Charge, e:	0

Chem-info

IUPAC name:

10-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C[NH+](CC1=C(C=CC(=C1)Cl)OC)CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations