Geometry & MOs

Info

ID:	317918
PubChem CID:	126647641
Reduced:	BrClPN3O8C15H21 (1)
Stoich.:	ABCD3E8F15G21 (1)
Weight, g/mol:	294.113506
ΔH_f, kcal/mol:	-363.63
Dipole, Da:	8.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762432
Charge, e:	0

Chem-info

IUPAC name:

5-[(2E,4Z)-4-chloro-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-1-methylpyrazole-4-carbaldehyde

Drug info:

PubChemData

Smile

CCOC(=O)C(C)(C)N[P+](=O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(Cl)Br)O

DOS

IR

Vibrations