Geometry & MOs

Info

ID:	132982
PubChem CID:	51457470
Reduced:	BrON3H21C23 (1)
Stoich.:	ABC3D21E23 (1)
Weight, g/mol:	427.07696
ΔH_f, kcal/mol:	64.21
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803323
Charge, e:	-1

Chem-info

IUPAC name:

8-bromo-4-oxo-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-5H-pyrimido[5,4-b]indol-2-olate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)[C@@H]2C[C@H](NC3=[N+]2C4=CC=CC=C4N3)C5=CC=C(C=C5)Br

DOS

IR

Vibrations