Geometry & MOs

Info

ID:

435754

PubChem CID:

135192344

Reduced:

ClO3N7H28C29 (1)

Stoich.:

AB3C7D28E29 (1)

Weight, g/mol:

600.211262

ΔHf, kcal/mol:

6.92

Dipole, Da:

2.45

IP(EA), eV:

 -8.97(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,14S)-14-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)C5=NC=CO5

DOS

IR

Vibrations