Geometry & MOs

Info

ID:	161025
PubChem CID:	57390549
Reduced:	ClSO3N5H12C19 (1)
Stoich.:	ABC3D5E12F19 (1)
Weight, g/mol:	250.131742
ΔH_f, kcal/mol:	48.86
Dipole, Da:	9.41
IP(EA), eV:	-9.18(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-acetamido-3-[3-(aminomethyl)phenyl]propanoate

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)NC2=CC=C(C=C2)Cl)C(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations