Geometry & MOs

Info

ID:	357382
PubChem CID:	127294015
Reduced:	O2N3C21H25 (1)
Stoich.:	A2B3C21D25 (1)
Weight, g/mol:	354.205576
ΔH_f, kcal/mol:	-37.95
Dipole, Da:	2.11
IP(EA), eV:	-8.32(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-(azepan-1-yl)pyridin-4-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

Drug info:

PubChemData

Smile

C1CCCN(CC1)C2=NC=CC(=C2)CNC(=O)C3=CC4=C(COC4)C=C3

DOS

IR

Vibrations