Geometry & MOs

Info

ID:	299916
PubChem CID:	117931144
Reduced:	O2N7C31H41 (1)
Stoich.:	A2B7C31D41 (1)
Weight, g/mol:	206.072513
ΔH_f, kcal/mol:	-12.3
Dipole, Da:	4.73
IP(EA), eV:	-8.01(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-(1-aminoethylsulfanyl)acetyl]amino]acetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C(=NN(C3=CC(=C2)/C(=C/C=C(\N)/N4CCN(CC4)C)/C=C)C(C)C)C)C

DOS

IR

Vibrations