Geometry & MOs

Info

ID:	392043
PubChem CID:	135012150
Reduced:	NO3C26H31 (1)
Stoich.:	AB3C26D31 (1)
Weight, g/mol:	402.083668
ΔH_f, kcal/mol:	-83.61
Dipole, Da:	3.65
IP(EA), eV:	-8.51(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-methylbutanoate

Drug info:

PubChemData

Smile

CC1C2CC3=C([C@@]1(CCN2C[C@H]4C[C@@]4(C5=CC=CC=C5)C(=O)OC)C)C=C(C=C3)O

DOS

IR

Vibrations