Geometry & MOs

Info

ID:	421654
PubChem CID:	135116384
Reduced:	ON4C13H22 (1)
Stoich.:	AB4C13D22 (1)
Weight, g/mol:	353.177565
ΔH_f, kcal/mol:	-23.25
Dipole, Da:	1.12
IP(EA), eV:	-8.55(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CN(C)C1=NC=CN=C1NCCC2(CCCC2)O

DOS

IR

Vibrations