Geometry & MOs

Info

ID:

224118

PubChem CID:

85338426

Reduced:

S2N7O9C26H30 (1)

Stoich.:

A2B7C9D26E30 (1)

Weight, g/mol:

649.291864

ΔHf, kcal/mol:

-174.67

Dipole, Da:

6.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.924589

Charge, e:

 0

Chem-info

IUPAC name:

(2,6-ditert-butyl-4-methylcyclohexyl) 6-benzoyloxy-7-(4-chlorophenyl)-2-methoxy-4-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

Drug info:

PubChemData

Smile

C=CCOC(=O)CCC(C(=C[N+]#N)O)NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NS(=O)(=O)C3=CC=C(S3)C4=NOC=C4

DOS

IR

Vibrations