Geometry & MOs

Info

ID:	187843
PubChem CID:	77633878
Reduced:	ON9C22H29 (1)
Stoich.:	AB9C22D29 (1)
Weight, g/mol:	445.0404
ΔH_f, kcal/mol:	108.98
Dipole, Da:	4.04
IP(EA), eV:	-8.46(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromo-7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-5-chloro-1-(1-methoxypropan-2-yl)-2H-pyrazin-2-ol

Drug info:

PubChemData

Smile

CCC1=CC(=NC(=N1)N2CCC2C3=CC(=NO3)C4=C(N=CC=C4)NC)NC5CC(NN5)C

DOS

IR

Vibrations