Geometry & MOs

Info

ID:	307449
PubChem CID:	125299969
Reduced:	N3O6C17H19 (1)
Stoich.:	A3B6C17D19 (1)
Weight, g/mol:	361.127385
ΔH_f, kcal/mol:	-111.82
Dipole, Da:	7.8
IP(EA), eV:	-10.38(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R,4R,5R,6S)-3,6-dihydroxy-6-methyl-4-(3-nitrophenyl)-3,4,5,7-tetrahydroindazole-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1[C@@H](C2=C(C[C@]1(C)O)N=N[C@H]2O)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations