Geometry & MOs

Info

ID:	166623
PubChem CID:	74718030
Reduced:	O4N6C23H27 (1)
Stoich.:	A4B6C23D27 (1)
Weight, g/mol:	435.271979
ΔH_f, kcal/mol:	-99.02
Dipole, Da:	4.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967393
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CC(=O)NC(=N2)N3CCN(CC3)C4=CC=CC=[NH+]4

DOS

IR

Vibrations