Geometry & MOs

Info

ID:	368001
PubChem CID:	127326383
Reduced:	ON6C16H22 (1)
Stoich.:	AB6C16D22 (1)
Weight, g/mol:	385.21139
ΔH_f, kcal/mol:	35.09
Dipole, Da:	5.98
IP(EA), eV:	-9.22(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)NC3=CC=NC=C3

DOS

IR

Vibrations