Geometry & MOs

Info

ID:

309448

PubChem CID:

126546341

Reduced:

PCl2N7O8C39H54 (1)

Stoich.:

AB2C7D8E39F54 (1)

Weight, g/mol:

593.207279

ΔHf, kcal/mol:

-233.7

Dipole, Da:

17.49

IP(EA), eV:

 -7.55(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7R,15S)-15-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-trien-8-one

Drug info:

PubChemData

Smile

CCOP(=O)(CC(=O)N(CCC(=O)C1=C(C=CC(=C1)Cl)N2C=C(NN2)Cl)[C@H]3CCCCCNC(=O)[C@H]4CN(CCN4C5=CC=CC3=C5)C(=O)OC(C)(C)C)OCC

DOS

IR

Vibrations