Geometry & MOs

Info

ID:	140283
PubChem CID:	52675283
Reduced:	FSN5C19H25 (1)
Stoich.:	ABC5D19E25 (1)
Weight, g/mol:	331.072369
ΔH_f, kcal/mol:	49.02
Dipole, Da:	27.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757274
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-methyl-5-nitrobenzonitrile

Drug info:

PubChemData

Smile

CC(C)C[NH+]1CCC(CC1)NC2=NN3C=C(N=C3S2)C4=CC=C(C=C4)F

DOS

IR

Vibrations