Geometry & MOs

Info

ID:	135642
PubChem CID:	51907916
Reduced:	BrNO4C16H16 (1)
Stoich.:	ABC4D16E16 (1)
Weight, g/mol:	462.14924
ΔH_f, kcal/mol:	-108.42
Dipole, Da:	4.95
IP(EA), eV:	-9.41(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC=C(O2)Br

DOS

IR

Vibrations