Geometry & MOs

Info

ID:	417836
PubChem CID:	135102894
Reduced:	ClON2C18H21 (1)
Stoich.:	ABC2D18E21 (1)
Weight, g/mol:	368.257612
ΔH_f, kcal/mol:	-24.08
Dipole, Da:	5.73
IP(EA), eV:	-8.91(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-ylmethyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methylbenzamide

Drug info:

PubChemData

Smile

C1C[C@H]([C@@]2(C1)CCCN(C2)C3=C4C=CC(=CC4=NC=C3)Cl)O

DOS

IR

Vibrations