Geometry & MOs

Info

ID:	302731
PubChem CID:	124393791
Reduced:	N2O4C21H22 (1)
Stoich.:	A2B4C21D22 (1)
Weight, g/mol:	461.108852
ΔH_f, kcal/mol:	-75.15
Dipole, Da:	2.5
IP(EA), eV:	-8.78(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

Drug info:

PubChemData

Smile

CC[C@@H](C)OC1=C(C=CC=C1OC)/C=C/2\C(=O)NN(C2=O)C3=CC=CC=C3

DOS

IR

Vibrations