Geometry & MOs

Info

ID:

309358

PubChem CID:

126545637

Reduced:

OCl2N3H9C11 (1)

Stoich.:

AB2C3D9E11 (1)

Weight, g/mol:

706.218572

ΔHf, kcal/mol:

58.04

Dipole, Da:

3.84

IP(EA), eV:

 -8.85(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (7S,15S)-15-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,8-dioxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate

Drug info:

PubChemData

Smile

C=CC(=O)C1=C(C=CC(=C1)Cl)N2C=C(NN2)Cl

DOS

IR

Vibrations