Geometry & MOs

Info

ID:	406742
PubChem CID:	135078514
Reduced:	O4N5C16H22 (1)
Stoich.:	A4B5C16D22 (1)
Weight, g/mol:	391.087646
ΔH_f, kcal/mol:	39.51
Dipole, Da:	5.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853701
Charge, e:	0

Chem-info

IUPAC name:

2-phenoxy-4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazine

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=NC(=NC(=C([N+](=O)[O-])[N+](=O)[O-])[N-]2)C3CCCCC3

DOS

IR

Vibrations