Geometry & MOs

Info

ID:

442814

PubChem CID:

135256367

Reduced:

ON8C30H32 (1)

Stoich.:

AB8C30D32 (1)

Weight, g/mol:

600.174877

ΔHf, kcal/mol:

105.62

Dipole, Da:

7.9

IP(EA), eV:

 -9.01(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-17,19-dioxa-3,4,7,15-tetrazatetracyclo[12.6.1.02,6.016,20]henicosa-1(21),2(6),4,14,16(20)-pentaen-8-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NC2=NC(=CC(=N2)C3=CN(N=N3)CC4=NC(=CC=C4)C5(CCCC5)O)C6=CC=CC(=C6)C#N

DOS

IR

Vibrations