Geometry & MOs

Info

ID:	6213
PubChem CID:	67531
Reduced:	SN4O4C26H26 (1)
Stoich.:	AB4C4D26E26 (1)
Weight, g/mol:	490.167477
ΔH_f, kcal/mol:	-89.31
Dipole, Da:	4.58
IP(EA), eV:	-9.0(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[2-(4-amino-2-methylpyrimidin-5-yl)acetyl]amino]-3-benzoylsulfanylpent-3-enyl] benzoate

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)N)CC(=O)NC(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C

DOS

IR

Vibrations