Geometry & MOs

Info

ID:	67337
PubChem CID:	46506300
Reduced:	O3N5C22H31 (1)
Stoich.:	A3B5C22D31 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	-109.59
Dipole, Da:	3.31
IP(EA), eV:	-8.04(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepan-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)CCCNC(=O)CCNC(=O)CN2C=CC3=CC=CC=C3C2=O

DOS

IR

Vibrations