Geometry & MOs

Info

ID:	133930
PubChem CID:	51615326
Reduced:	BrN2O4C16H19 (1)
Stoich.:	AB2C4D16E19 (1)
Weight, g/mol:	445.197003
ΔH_f, kcal/mol:	-117.27
Dipole, Da:	16.48
IP(EA), eV:	-8.29(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N([C@@H]1C2=CC=C(C=C2)Br)CC[NH2+]CCO)[O-]

DOS

IR

Vibrations