Geometry & MOs

Info

ID:	173520
PubChem CID:	75648391
Reduced:	O2S2N3C20H21 (1)
Stoich.:	A2B2C3D20E21 (1)
Weight, g/mol:	348.098431
ΔH_f, kcal/mol:	-24.32
Dipole, Da:	5.32
IP(EA), eV:	-8.52(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-hydroxy-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoate

Drug info:

PubChemData

Smile

CC(C)CCSC1=NC(=O)C2=C(C3=C(CCCC3=O)N=C2N1)C4=CC=CS4

DOS

IR

Vibrations