Geometry & MOs

Info

ID:	221321
PubChem CID:	85267648
Reduced:	N5O6H17C18 (1)
Stoich.:	A5B6C17D18 (1)
Weight, g/mol:	399.215806
ΔH_f, kcal/mol:	-106.46
Dipole, Da:	10.34
IP(EA), eV:	-9.31(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[methyl-[2-[(3-methylphenyl)methylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)O)NC(=O)C(=CNC1=C(C=CC=N1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2

DOS

IR

Vibrations