Geometry & MOs

Info

ID:	126087
PubChem CID:	50950964
Reduced:	ClN4C19H19 (1)
Stoich.:	AB4C19D19 (1)
Weight, g/mol:	344.184841
ΔH_f, kcal/mol:	79.8
Dipole, Da:	6.53
IP(EA), eV:	-8.53(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(dimethylamino)-7-[(3-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=NC3=C(C=CC=C3Cl)C=C2)C4=CC=NC=C4

DOS

IR

Vibrations