Geometry & MOs

Info

ID:	165700
PubChem CID:	74585168
Reduced:	SN3O3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	378.159986
ΔH_f, kcal/mol:	-83.91
Dipole, Da:	6.66
IP(EA), eV:	-9.2(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

1-butyl-7-(1-ethylpyrazol-3-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxylate

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