Geometry & MOs

Info

ID:	227117
PubChem CID:	87560261
Reduced:	ClS2O8N9C43H46 (1)
Stoich.:	AB2C8D9E43F46 (1)
Weight, g/mol:	196.05696
ΔH_f, kcal/mol:	-123.67
Dipole, Da:	8.66
IP(EA), eV:	-9.51(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-aminobutyl nitrate;nitrate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1)S(=O)(=O)C2=CC=CC=C2)C3=C(N=CC=C3)C#N.CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1)S(=O)(=O)C2=CC=CC=C2)C3=C(N=CC=C3)Cl

DOS

IR

Vibrations