Geometry & MOs

Info

ID:	168625
PubChem CID:	74997153
Reduced:	ClN3O3H10C13 (1)
Stoich.:	AB3C3D10E13 (1)
Weight, g/mol:	479.242021
ΔH_f, kcal/mol:	-30.95
Dipole, Da:	5.55
IP(EA), eV:	-10.22(-2.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[4-[(7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-3-yl)methyl]piperazin-1-yl]but-2-en-2-yl]phenol

Drug info:

PubChemData

Smile

CCOC(=O)C1=NN2C(=C1)C3=CC(C=CC3=NC2=O)Cl

DOS

IR

Vibrations