Geometry & MOs

Info

ID:	431678
PubChem CID:	135171774
Reduced:	N3O5C23H25 (1)
Stoich.:	A3B5C23D25 (1)
Weight, g/mol:	486.227632
ΔH_f, kcal/mol:	-164.2
Dipole, Da:	4.35
IP(EA), eV:	-8.92(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=C(C=C3C(=C2)C(=CN3CC(=O)OC(C)(C)C)C(=O)C)OC(=O)C

DOS

IR

Vibrations