Geometry & MOs

Info

ID:	165566
PubChem CID:	74568063
Reduced:	ON5C22H26 (1)
Stoich.:	AB5C22D26 (1)
Weight, g/mol:	375.20591
ΔH_f, kcal/mol:	71.81
Dipole, Da:	11.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.109849
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]phenyl]-4a,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=CC=C1)C2=NC(=O)C3CCCCCC3=N2)CC4=NC=CN=C4

DOS

IR

Vibrations