Geometry & MOs

Info

ID:	134257
PubChem CID:	51670090
Reduced:	OSN3C21H26 (1)
Stoich.:	ABC3D21E26 (1)
Weight, g/mol:	439.163825
ΔH_f, kcal/mol:	46.42
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753316
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-phenylacetamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CCNC(=O)C2=CC3=C(N2CCC4=CC=CC=C4)C=CS3

DOS

IR

Vibrations