Geometry & MOs

Info

ID:	245068
PubChem CID:	99437360
Reduced:	BrSO2F3N4H12C14 (1)
Stoich.:	ABC2D3E4F12G14 (1)
Weight, g/mol:	453.18009
ΔH_f, kcal/mol:	-171.19
Dipole, Da:	2.57
IP(EA), eV:	-9.59(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-3-[[2-(1H-benzimidazol-2-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C(=O)N1)CC2=NC=CN2CC(F)(F)F)C3=CC=C(S3)Br

DOS

IR

Vibrations