Geometry & MOs

Info

ID:	166252
PubChem CID:	74656681
Reduced:	FO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	454.131091
ΔH_f, kcal/mol:	-62.22
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.950721
Charge, e:	0

Chem-info

IUPAC name:

[4-(thiophene-2-carbonylamino)phenyl] 1-cyclopropyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=CC(=O)NCC2=CC(=[NH+]C=C2)N3CCCC3)F

DOS

IR

Vibrations