Geometry & MOs

Info

ID:	327368
PubChem CID:	126689706
Reduced:	O2N3C19H23 (1)
Stoich.:	A2B3C19D23 (1)
Weight, g/mol:	571.293423
ΔH_f, kcal/mol:	-17.01
Dipole, Da:	4.8
IP(EA), eV:	-8.32(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CN/2CNCC3=C(C=CC(=C3)N)/C=C2)OC

DOS

IR

Vibrations