Geometry & MOs

Info

ID:	133334
PubChem CID:	51510633
Reduced:	OS2N7C20H20 (1)
Stoich.:	AB2C7D20E20 (1)
Weight, g/mol:	422.121275
ΔH_f, kcal/mol:	181.24
Dipole, Da:	8.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.892502
Charge, e:	0

Chem-info

IUPAC name:

(3R)-5-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=NN=C[N-]2)C)C(=O)CSC3=NN=C(N3C4CC4)CC5=CC=CS5

DOS

IR

Vibrations