Geometry & MOs

Info

ID:	31966
PubChem CID:	3725903
Reduced:	BrSN3H10C13 (1)
Stoich.:	ABC3D10E13 (1)
Weight, g/mol:	405.151098
ΔH_f, kcal/mol:	91.6
Dipole, Da:	4.47
IP(EA), eV:	-8.95(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-benzyl-5-(3-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)CSC2=NC3=C(N2)C=CC=N3

DOS

IR

Vibrations