Geometry & MOs

Info

ID:	57419
PubChem CID:	22395870
Reduced:	SCl2N3O8H25C27 (1)
Stoich.:	AB2C3D8E25F27 (1)
Weight, g/mol:	252.111007
ΔH_f, kcal/mol:	-203.17
Dipole, Da:	9.61
IP(EA), eV:	-9.57(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-3-[2-(ethoxycarbonylamino)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1(CCCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)OC4=CC=CC=C4[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations