Geometry & MOs

Info

ID:	153515
PubChem CID:	56312750
Reduced:	FON2C23H27 (1)
Stoich.:	ABC2D23E27 (1)
Weight, g/mol:	465.217618
ΔH_f, kcal/mol:	-58.95
Dipole, Da:	4.49
IP(EA), eV:	-8.87(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=CC(=C2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations