Geometry & MOs

Info

ID:	79722
PubChem CID:	49830136
Reduced:	FO2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	404.03472
ΔH_f, kcal/mol:	-22.2
Dipole, Da:	0.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755828
Charge, e:	0

Chem-info

IUPAC name:

(3-bromophenyl)-[(3R)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone

Drug info:

PubChemData

Smile

C[NH+](CC(=O)NC1=CC(=CC=C1)F)CC(=O)N(C)CC2=CN(N=C2)C3=CC=CC=C3

DOS

IR

Vibrations