Geometry & MOs

Info

ID:	445633
PubChem CID:	135268660
Reduced:	PO4N5C25H26 (1)
Stoich.:	AB4C5D25E26 (1)
Weight, g/mol:	447.192484
ΔH_f, kcal/mol:	-45.03
Dipole, Da:	14.33
IP(EA), eV:	-8.32(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-hydroxypropyl)-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

Drug info:

PubChemData

Smile

CCN1C(=O)C=CC(=N1)C(C2=C/C(=C/3\C4=C(C=C(C=C4)N5CCOCC5)NC=N3)/C(=CC2=O)P)O

DOS

IR

Vibrations