Geometry & MOs

Info

ID:	139451
PubChem CID:	52532542
Reduced:	FN2O2C22H23 (1)
Stoich.:	AB2C2D22E23 (1)
Weight, g/mol:	351.122393
ΔH_f, kcal/mol:	-97.87
Dipole, Da:	3.74
IP(EA), eV:	-8.51(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4-chloro-3-nitrophenyl)methyl-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]azanium

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)C(=O)CC2=CC=C(C=C2)F)C(=O)N3CCC4=CC=CC=C43

DOS

IR

Vibrations