Geometry & MOs

Info

ID:	216659
PubChem CID:	85086572
Reduced:	O3N5C13H16 (1)
Stoich.:	A3B5C13D16 (1)
Weight, g/mol:	289.186238
ΔH_f, kcal/mol:	-36.43
Dipole, Da:	7.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817408
Charge, e:	0

Chem-info

IUPAC name:

2-amino-N-(4-aminobutyl)-5-[[amino(nitramido)methylidene]amino]pentanamide

Drug info:

PubChemData

Smile

CCNC1=C(C(=O)N2C(=[N+]1C)C(=CN2)C(=O)OCC)C#N

DOS

IR

Vibrations