Geometry & MOs

Info

ID:	138642
PubChem CID:	52399554
Reduced:	OSN3C18H28 (1)
Stoich.:	ABC3D18E28 (1)
Weight, g/mol:	388.169939
ΔH_f, kcal/mol:	10.46
Dipole, Da:	6.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040832
Charge, e:	0

Chem-info

IUPAC name:

(1R)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(4-methoxyphenyl)-1-pyridin-4-ylmethanamine

Drug info:

PubChemData

Smile

CC(C)C[NH+](CC1=CC=C(S1)[C@H]2CCCO2)CC3=CN(N=C3)C

DOS

IR

Vibrations