Geometry & MOs

Info

ID:	135977
PubChem CID:	51961983
Reduced:	S3N4O4C17H18 (1)
Stoich.:	A3B4C4D17E18 (1)
Weight, g/mol:	452.05964
ΔH_f, kcal/mol:	-105.79
Dipole, Da:	4.6
IP(EA), eV:	-8.61(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

C[C@]12CSCC(=O)N1[C@H](CS2)C(=O)NC3=NC(=CS3)C4=CNC(=C4)C(=O)OC

DOS

IR

Vibrations