Geometry & MOs

Info

ID:	147619
PubChem CID:	53787275
Reduced:	PO4C14H20 (1)
Stoich.:	AB4C14D20 (1)
Weight, g/mol:	354.04801
ΔH_f, kcal/mol:	-171.86
Dipole, Da:	2.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758644
Charge, e:	0

Chem-info

IUPAC name:

15-bromo-11-methyl-3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-2,7,9,11,14,16(20),17-heptaene

Drug info:

PubChemData

Smile

CC[P+](=O)OC(C)COC1=CC=C(C=C1)CC(=O)C

DOS

IR

Vibrations