Geometry & MOs

Info

ID:	42381
PubChem CID:	8149494
Reduced:	FN3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	351.211076
ΔH_f, kcal/mol:	27.46
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934314
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-phenylbutan-1-amine

Drug info:

PubChemData

Smile

CCC[C@@H](C1=CC=CC=C1)[NH2+]CC2=C(N(N=C2C)C3=CC=C(C=C3)F)C

DOS

IR

Vibrations