Geometry & MOs

Info

ID:	423233
PubChem CID:	135119151
Reduced:	ON2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	345.227709
ΔH_f, kcal/mol:	-24.69
Dipole, Da:	6.04
IP(EA), eV:	-8.18(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methylpyrazol-3-yl)-1-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC=C2CCNC3=NC=CC(=C3)C(=O)N4CCCCC4

DOS

IR

Vibrations