Geometry & MOs

Info

ID:	39450
PubChem CID:	8140847
Reduced:	BrN2O2C17H17 (1)
Stoich.:	AB2C2D17E17 (1)
Weight, g/mol:	380.167083
ΔH_f, kcal/mol:	-52.75
Dipole, Da:	4.41
IP(EA), eV:	-8.85(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NC(=O)CNC(=O)C2=CC=CC=C2Br

DOS

IR

Vibrations