Geometry & MOs

Info

ID:	135484
PubChem CID:	51878762
Reduced:	S2O3N5C20H30 (1)
Stoich.:	A2B3C5D20E30 (1)
Weight, g/mol:	469.133924
ΔH_f, kcal/mol:	-133.97
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753594
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC(=O)NC)SC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1CCC[NH+](C)C

DOS

IR

Vibrations