Geometry & MOs

Info

ID:	163985
PubChem CID:	74381246
Reduced:	ClSN5O5C26H28 (1)
Stoich.:	ABC5D5E26F28 (1)
Weight, g/mol:	451.127439
ΔH_f, kcal/mol:	-92.3
Dipole, Da:	8.82
IP(EA), eV:	-9.26(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-4-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=CC(=C1)CN2C=CC(=N2)NC(=O)C(=NOC3CCCC3)C4=CC(=C(C=C4)S(=O)(=O)C)Cl

DOS

IR

Vibrations