Geometry & MOs

Info

ID:	334633
PubChem CID:	127253308
Reduced:	NO6H21C27 (1)
Stoich.:	AB6C21D27 (1)
Weight, g/mol:	441.212452
ΔH_f, kcal/mol:	-123.32
Dipole, Da:	2.82
IP(EA), eV:	-8.47(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9R)-5-nitro-11-[2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CC5COC6=CC=CC=C6O5)OC

DOS

IR

Vibrations