Geometry & MOs

Info

ID:	307447
PubChem CID:	125299966
Reduced:	ClO2N4C22H23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	361.127385
ΔH_f, kcal/mol:	-17.92
Dipole, Da:	4.7
IP(EA), eV:	-8.84(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C[C@H](C(=O)C2=C1N=C(C=C2)C)C(=O)NCCC3=C4C=C(C=CC4=NC3)Cl

DOS

IR

Vibrations