Geometry & MOs

Info

ID:	291494
PubChem CID:	112839446
Reduced:	ClOSN2H19C21 (1)
Stoich.:	ABCD2E19F21 (1)
Weight, g/mol:	352.226312
ΔH_f, kcal/mol:	15.32
Dipole, Da:	5.32
IP(EA), eV:	-7.91(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(azepan-1-yl)-N-ethyl-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C1C=CC(=C2)NCC3=CC=C(S3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations