Geometry & MOs

Info

ID:	334875
PubChem CID:	127253681
Reduced:	ClN2O6C27H31 (1)
Stoich.:	AB2C6D27E31 (1)
Weight, g/mol:	383.111735
ΔH_f, kcal/mol:	-181.39
Dipole, Da:	4.64
IP(EA), eV:	-8.81(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,9S)-11-(1,3-benzodioxole-5-carbonyl)-5-nitro-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)NCC(C4=CC=C(C=C4)OC)N(C)C

DOS

IR

Vibrations