Geometry & MOs

Info

ID:	60023
PubChem CID:	26665141
Reduced:	SN2O6C25H30 (1)
Stoich.:	AB2C6D25E30 (1)
Weight, g/mol:	471.128649
ΔH_f, kcal/mol:	-202.21
Dipole, Da:	5.11
IP(EA), eV:	-8.73(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCC[C@@H]2C3=CC4=C(C=C3)OCCCO4)S(=O)(=O)N5CCOCC5

DOS

IR

Vibrations