Geometry & MOs

Info

ID:	219961
PubChem CID:	85165089
Reduced:	O7C37H66 (1)
Stoich.:	A7B37C66 (1)
Weight, g/mol:	626.12772
ΔH_f, kcal/mol:	-412.55
Dipole, Da:	1.61
IP(EA), eV:	-9.84(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-benzyl-3-(4-bromophenyl)-5,7-bis(4-nitrophenyl)-2,3,3a,6,7,8a-hexahydro-1H-pyrazolo[3,4-b][1,4]diazepine

Drug info:

PubChemData

Smile

CCCCCCCCCCC=CCCC(C(CCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O

DOS

IR

Vibrations