Geometry & MOs

Info

ID:	62898
PubChem CID:	26737530
Reduced:	N5O6C23H30 (1)
Stoich.:	A5B6C23D30 (1)
Weight, g/mol:	407.208316
ΔH_f, kcal/mol:	-100.85
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097040
Charge, e:	1

Chem-info

IUPAC name:

N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-2H-chromene-3-carbohydrazide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NNC(=O)CC[NH+]2CCN(CC2)C3=CC=CC=C3)OC

DOS

IR

Vibrations