Geometry & MOs

Info

ID:	71753
PubChem CID:	48415326
Reduced:	N3O3C16H21 (1)
Stoich.:	A3B3C16D21 (1)
Weight, g/mol:	340.189926
ΔH_f, kcal/mol:	-48.29
Dipole, Da:	4.67
IP(EA), eV:	-8.71(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]-3-cyclopropylurea

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCNC(=O)C2=COC=C2

DOS

IR

Vibrations