Geometry & MOs

Info

ID:	165699
PubChem CID:	74585167
Reduced:	SN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	359.130363
ΔH_f, kcal/mol:	-61.73
Dipole, Da:	6.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754917
Charge, e:	0

Chem-info

IUPAC name:

7-(4-methylphenyl)-4-oxo-1-prop-2-enyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2CC(C3C(N2)N(C(=S)NC3=O)CC=C)C(=O)[O-]

DOS

IR

Vibrations