Geometry & MOs

Info

ID:	63115
PubChem CID:	26744294
Reduced:	N4O5C20H21 (1)
Stoich.:	A4B5C20D21 (1)
Weight, g/mol:	383.187878
ΔH_f, kcal/mol:	-1.93
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.027013
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+]2C[C@@H](C[C@H]2C3=NC(=NO3)C4=CC(=CC=C4)[N+](=O)[O-])O

DOS

IR

Vibrations