Geometry & MOs

Info

ID:	185489
PubChem CID:	77303130
Reduced:	SN2O7C29H33 (1)
Stoich.:	AB2C7D29E33 (1)
Weight, g/mol:	409.119319
ΔH_f, kcal/mol:	-208.97
Dipole, Da:	7.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.192150
Charge, e:	0

Chem-info

IUPAC name:

[1-[3-chloro-5-(2-methylpyridin-4-yl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2C(=O)C3C=C(C=CC3=[N+](C2=O)C4CCS(CC4)(O)O)OCC5=CC=CC=C5)OC

DOS

IR

Vibrations