Geometry & MOs

Info

ID:	200406
PubChem CID:	79382697
Reduced:	SN3C17H31 (1)
Stoich.:	AB3C17D31 (1)
Weight, g/mol:	268.215078
ΔH_f, kcal/mol:	-22.94
Dipole, Da:	3.18
IP(EA), eV:	-8.32(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-1-(1-propan-2-ylazepan-4-yl)pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCNCC1=C(N=C(S1)N2CCCC(CC2)(C)C)C(C)C

DOS

IR

Vibrations