Geometry & MOs

Info

ID:	140999
PubChem CID:	52798545
Reduced:	SO3N4C22H31 (1)
Stoich.:	AB3C4D22E31 (1)
Weight, g/mol:	470.133887
ΔH_f, kcal/mol:	-58.44
Dipole, Da:	1.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.121774
Charge, e:	1

Chem-info

IUPAC name:

N-[[3-(azepan-1-ium-1-ylmethyl)phenyl]methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H](CNC(=O)CS[C@H](C)C(=O)NC2=NOC(=C2)C)[NH+]3CCCC3

DOS

IR

Vibrations