Geometry & MOs

Info

ID:	195755
PubChem CID:	78731082
Reduced:	O3N5C23H36 (1)
Stoich.:	A3B5C23D36 (1)
Weight, g/mol:	368.119464
ΔH_f, kcal/mol:	-119.9
Dipole, Da:	5.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755075
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCC[NH+](CC1NC2CCCCC2C(=O)N1)CC(=O)NC3=CC=C(C=C3)NC(=O)C

DOS

IR

Vibrations