Geometry & MOs

Info

ID:	127064
PubChem CID:	50989473
Reduced:	ON4C11H11 (1)
Stoich.:	AB4C11D11 (1)
Weight, g/mol:	418.232853
ΔH_f, kcal/mol:	78.15
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090174
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2R)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

C1C(C(=NN1)/C(=C/[N+]#N)/O)C2=CC=CC=C2

DOS

IR

Vibrations