Geometry & MOs

Info

ID:	172664
PubChem CID:	75538248
Reduced:	ClN2O3C18H19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	305.12949
ΔH_f, kcal/mol:	-100.43
Dipole, Da:	3.24
IP(EA), eV:	-8.94(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-3-(6-chloroindazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(O1)CNC(=O)CN2C3=C(C=C(C=C3)Cl)C(C2=O)(C)C

DOS

IR

Vibrations