Geometry & MOs

Info

ID:	41974
PubChem CID:	8148013
Reduced:	OSN3H15C18 (1)
Stoich.:	ABC3D15E18 (1)
Weight, g/mol:	404.119951
ΔH_f, kcal/mol:	45.84
Dipole, Da:	4.45
IP(EA), eV:	-8.86(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(5-chloro-2-methoxyphenyl)methyl-methyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)/C=C(\C#N)/C2=NC3=C(C(=C(S3)C)C)C(=O)N2

DOS

IR

Vibrations