Geometry & MOs

Info

ID:	84371
PubChem CID:	49866068
Reduced:	N2O3C34H60 (1)
Stoich.:	A2B3C34D60 (1)
Weight, g/mol:	377.98155
ΔH_f, kcal/mol:	-128.79
Dipole, Da:	5.27
IP(EA), eV:	-6.83(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-bromo-2-hydroxyphenyl)-[1-(3,4-difluorophenyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(C5(C)C)NCCO)C)C)C(=C)CNCCO)CO

DOS

IR

Vibrations