Geometry & MOs

Info

ID:	134095
PubChem CID:	51643048
Reduced:	ClSO2N5C24H29 (1)
Stoich.:	ABC2D5E24F29 (1)
Weight, g/mol:	473.111081
ΔH_f, kcal/mol:	12.04
Dipole, Da:	7.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.913474
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC(=C(C=C1)OC)Cl)SC2=NN=C(N2C3=CC=CC=C3)C[NH+]4CCCCC4

DOS

IR

Vibrations