Geometry & MOs

Info

ID:	141025
PubChem CID:	52804827
Reduced:	SO3N5H20C21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	401.11028
ΔH_f, kcal/mol:	24.37
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.152148
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CN(C)C(=O)CN1C=CC2=C1C=CC(=C2)[N-]S(=O)(=O)C3=CN(N=C3)C4=CC=CC=C4

DOS

IR

Vibrations