Geometry & MOs

Info

ID:	144513
PubChem CID:	53379800
Reduced:	SN3O3C23H23 (1)
Stoich.:	AB3C3D23E23 (1)
Weight, g/mol:	448.17467
ΔH_f, kcal/mol:	-40.36
Dipole, Da:	5.97
IP(EA), eV:	-9.51(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenoxy]acetyl]amino]acetate

Drug info:

PubChemData

Smile

CCSC(=O)COC1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)NC3=CC=NC=C3)CN

DOS

IR

Vibrations