Geometry & MOs

Info

ID:	193113
PubChem CID:	78345548
Reduced:	SN3O3C19H26 (1)
Stoich.:	AB3C3D19E26 (1)
Weight, g/mol:	319.110296
ΔH_f, kcal/mol:	-112.03
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755358
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-6-methylidene-3-sulfanylidene-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)SCC(=O)C2C(=[N+](C(=O)N(C2=O)C)CC(C)C)N

DOS

IR

Vibrations