Geometry & MOs

Info

ID:	193793
PubChem CID:	78437983
Reduced:	NSO4H22C25 (1)
Stoich.:	ABC4D22E25 (1)
Weight, g/mol:	349.175004
ΔH_f, kcal/mol:	-38.45
Dipole, Da:	19.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822830
Charge, e:	0

Chem-info

IUPAC name:

2-(2-benzamidopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)C(CC(=O)[O-])NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

DOS

IR

Vibrations