Geometry & MOs

Info

ID:	415019
PubChem CID:	135087999
Reduced:	SN2O2C16H18 (1)
Stoich.:	AB2C2D16E18 (1)
Weight, g/mol:	368.257612
ΔH_f, kcal/mol:	-38.43
Dipole, Da:	4.42
IP(EA), eV:	-9.37(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(azepan-1-ylmethyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C(=O)N[C@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations