Geometry & MOs

Info

ID:	364496
PubChem CID:	127315748
Reduced:	OSN3C11H17 (1)
Stoich.:	ABC3D11E17 (1)
Weight, g/mol:	250.179361
ΔH_f, kcal/mol:	-4.97
Dipole, Da:	4.26
IP(EA), eV:	-8.87(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4,7-dimethyl-1,4-diazepan-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CC1CCN(CCN1C(=O)C2=CN=CS2)C

DOS

IR

Vibrations