Geometry & MOs

Info

ID:	165796
PubChem CID:	74599571
Reduced:	SO2N7C20H21 (1)
Stoich.:	AB2C7D20E21 (1)
Weight, g/mol:	396.228717
ΔH_f, kcal/mol:	36.96
Dipole, Da:	3.53
IP(EA), eV:	-8.61(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1-phenylethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C2=C(C3C(S2)NC(NC3=O)CN4C=NC(=N4)C#N)C)C

DOS

IR

Vibrations