Geometry & MOs

Info

ID:	420606
PubChem CID:	135114268
Reduced:	ClN5C17H22 (1)
Stoich.:	AB5C17D22 (1)
Weight, g/mol:	342.205576
ΔH_f, kcal/mol:	58.43
Dipole, Da:	3.72
IP(EA), eV:	-9.2(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC1=NC=C2CCC3(C2=N1)CCCN(C3)CCN4C=C(C=N4)Cl

DOS

IR

Vibrations