Geometry & MOs

Info

ID:	154351
PubChem CID:	56313768
Reduced:	FN2O2H23C26 (1)
Stoich.:	AB2C2D23E26 (1)
Weight, g/mol:	461.183873
ΔH_f, kcal/mol:	-35.73
Dipole, Da:	5.38
IP(EA), eV:	-8.94(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3=O)CC5=CC=CC=C5F

DOS

IR

Vibrations