Geometry & MOs

Info

ID:	192182
PubChem CID:	78237185
Reduced:	NOC16H26 (1)
Stoich.:	ABC16D26 (1)
Weight, g/mol:	476.10994
ΔH_f, kcal/mol:	-23.01
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754730
Charge, e:	0

Chem-info

IUPAC name:

9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

Drug info:

PubChemData

Smile

C1CCCC(CCC1)[NH2+]CC(C2=CC=CC=C2)O

DOS

IR

Vibrations