Geometry & MOs

Info

ID:	193857
PubChem CID:	78448504
Reduced:	ON2C18H27 (1)
Stoich.:	AB2C18D27 (1)
Weight, g/mol:	388.042573
ΔH_f, kcal/mol:	-31.74
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753339
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1C(C(=O)C2CCCCC2N1)C[NH2+]CC3=CC=CC=C3

DOS

IR

Vibrations