Geometry & MOs

Info

ID:	228574
PubChem CID:	87565323
Reduced:	ClO3N7C20H22 (1)
Stoich.:	AB3C7D20E22 (1)
Weight, g/mol:	175.97957
ΔH_f, kcal/mol:	-31.02
Dipole, Da:	5.0
IP(EA), eV:	-8.82(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-dichlorocyclohexa-2,4-diene-1-carbaldehyde

Drug info:

PubChemData

Smile

CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)Cl)NCC5=CC=C(C=C5)N

DOS

IR

Vibrations