Geometry & MOs

Info

ID:	425198
PubChem CID:	135125502
Reduced:	O3N4C22H26 (1)
Stoich.:	A3B4C22D26 (1)
Weight, g/mol:	597.121512
ΔH_f, kcal/mol:	-76.26
Dipole, Da:	9.48
IP(EA), eV:	-9.0(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=C(C=CC2=NC=CN12)C3=CC4=C(C=C3)OC5(CC4)CCNCC5.C(=O)NO

DOS

IR

Vibrations