Geometry & MOs

Info

ID:	165555
PubChem CID:	74565672
Reduced:	O3N6C22H33 (1)
Stoich.:	A3B6C22D33 (1)
Weight, g/mol:	385.051714
ΔH_f, kcal/mol:	21.43
Dipole, Da:	12.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847331
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-3-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoylamino]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C(C2=NN=NN2CC3CCCO3)N4CC[NH+](CC4)CC=C)OC

DOS

IR

Vibrations