Geometry & MOs

Info

ID:	167528
PubChem CID:	74843942
Reduced:	SN2O4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	447.172498
ΔH_f, kcal/mol:	-81.92
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853041
Charge, e:	0

Chem-info

IUPAC name:

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C3CS(=O)(=O)CC3[NH+](CC2=O)CC4=CC=CC=C4

DOS

IR

Vibrations