Geometry & MOs

Info

ID:	192682
PubChem CID:	78301675
Reduced:	O2S2N5C15H24 (1)
Stoich.:	A2B2C5D15E24 (1)
Weight, g/mol:	400.114962
ΔH_f, kcal/mol:	-36.76
Dipole, Da:	5.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867866
Charge, e:	0

Chem-info

IUPAC name:

[3-[4-(pyridine-2-carbonyl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

Drug info:

PubChemData

Smile

CCN(CC)C(=S)SCCCN1C(=O)C2C(=NC=[N+]2C)N(C1=O)C

DOS

IR

Vibrations