Geometry & MOs

Info

ID:	126664
PubChem CID:	50972570
Reduced:	ClO2N5H14C18 (1)
Stoich.:	AB2C5D14E18 (1)
Weight, g/mol:	338.185509
ΔH_f, kcal/mol:	56.03
Dipole, Da:	7.09
IP(EA), eV:	-9.17(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-one

Drug info:

PubChemData

Smile

CC1=C(N2C=C(C=CC2=N1)Cl)C3CC(=O)N=C4C3=C(NN4)C5=CC=CO5

DOS

IR

Vibrations