Geometry & MOs

Info

ID:	335192
PubChem CID:	127254053
Reduced:	Cl2N2O7H22C29 (1)
Stoich.:	A2B2C7D22E29 (1)
Weight, g/mol:	367.153206
ΔH_f, kcal/mol:	-176.74
Dipole, Da:	5.84
IP(EA), eV:	-8.84(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,9R)-5-nitro-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC(=O)/C(=C/5\NC6=C(O5)C=CC(=C6)Cl)/C=C4

DOS

IR

Vibrations