Geometry & MOs

Info

ID:	62145
PubChem CID:	26717758
Reduced:	S2N3O4C22H25 (1)
Stoich.:	A2B3C4D22E25 (1)
Weight, g/mol:	459.128649
ΔH_f, kcal/mol:	-101.25
Dipole, Da:	9.52
IP(EA), eV:	-9.2(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)N2CCC[C@@H]2C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations