Geometry & MOs

Info

ID:	431143
PubChem CID:	135171213
Reduced:	SN3O3C23H31 (1)
Stoich.:	AB3C3D23E31 (1)
Weight, g/mol:	411.182588
ΔH_f, kcal/mol:	-102.6
Dipole, Da:	5.89
IP(EA), eV:	-9.09(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,3R)-3-[(2-chloropyrimidin-5-yl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

CCN(C1CCCC(C1)NCC2=CC=CC=C2)C(=O)C3=CC4=C(N3)CCCS4(=O)=O

DOS

IR

Vibrations