Geometry & MOs

Info

ID:	11956
PubChem CID:	124234
Reduced:	S2N3O4C13H20 (1)
Stoich.:	A2B3C4D13E20 (1)
Weight, g/mol:	347.097349
ΔH_f, kcal/mol:	-169.55
Dipole, Da:	2.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756816
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-[hydroxy(methylsulfanylmethyl)-lambda4-sulfanyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)NC(=O)N1)C=CC(=O)N[C@@H](C)CS(CSC)O

DOS

IR

Vibrations