Geometry & MOs

Info

ID:	238743
PubChem CID:	92765355
Reduced:	SO3N5C30H41 (1)
Stoich.:	AB3C5D30E41 (1)
Weight, g/mol:	250.168128
ΔH_f, kcal/mol:	-81.09
Dipole, Da:	0.95
IP(EA), eV:	-8.27(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[[(1S,2R)-2-[[(E)-4-oxopent-2-en-2-yl]amino]cyclobutyl]amino]pent-3-en-2-one

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)NC(=O)C[C@H]2C(=O)N(C(=S)N2CCCN3CCN(CC3)CC4=CC=CC=C4)CC

DOS

IR

Vibrations