Geometry & MOs

Info

ID:	193187
PubChem CID:	78354722
Reduced:	SN2O2C26H30 (1)
Stoich.:	AB2C2D26E30 (1)
Weight, g/mol:	329.146109
ΔH_f, kcal/mol:	-52.3
Dipole, Da:	7.18
IP(EA), eV:	-9.04(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[(1,3-dimethyl-5-nitro-2,6-dioxo-5H-pyrimidin-3-ium-4-yl)amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C=C2C(=O)N(C3CCCCC3S2)CC4=CC=C(C=C4)C

DOS

IR

Vibrations