Geometry & MOs

Info

ID:	312041
PubChem CID:	126602137
Reduced:	SN5O9C36H61 (1)
Stoich.:	AB5C9D36E61 (1)
Weight, g/mol:	221.141579
ΔH_f, kcal/mol:	-378.62
Dipole, Da:	11.43
IP(EA), eV:	-9.34(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-(4-aminobutyl)phenyl]acetate

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3C[C@H](CN3)O.C[C@@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCCN

DOS

IR

Vibrations