Geometry & MOs

Info

ID:	37798
PubChem CID:	8024558
Reduced:	S2N5H10C12 (1)
Stoich.:	A2B5C10D12 (1)
Weight, g/mol:	412.102768
ΔH_f, kcal/mol:	118.0
Dipole, Da:	9.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871529
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CSC2=C(C=C(C(=[NH+]2)N)C#N)C#N

DOS

IR

Vibrations