Geometry & MOs

Info

ID:	330565
PubChem CID:	127247972
Reduced:	O3N5C17H27 (1)
Stoich.:	A3B5C17D27 (1)
Weight, g/mol:	349.247775
ΔH_f, kcal/mol:	-101.97
Dipole, Da:	7.21
IP(EA), eV:	-8.7(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)C1CN(CCN(C1)C(=O)C2=NC=CN2C)C3CCOCC3

DOS

IR

Vibrations