Geometry & MOs

Info

ID:	431673
PubChem CID:	135171769
Reduced:	SN2O3C21H30 (1)
Stoich.:	AB2C3D21E30 (1)
Weight, g/mol:	440.239911
ΔH_f, kcal/mol:	-104.3
Dipole, Da:	4.93
IP(EA), eV:	-8.82(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)CC(=O)OC)SC#N

DOS

IR

Vibrations