Geometry & MOs

Info

ID:

442782

PubChem CID:

135256192

Reduced:

ON5C13H13 (2)

Stoich.:

AB5C13D13 (2)

Weight, g/mol:

613.195278

ΔHf, kcal/mol:

101.4

Dipole, Da:

8.05

IP(EA), eV:

 -9.16(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxopyridin-1-yl]-3,9-dimethyl-17,20-dioxa-3,4,7,15-tetrazatetracyclo[12.7.1.02,6.016,21]docosa-1(22),2(6),4,14,16(21)-pentaen-8-one

Drug info:

PubChemData

Smile

C[C@H]1CN(CCN1C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N)CC(=O)O

DOS

IR

Vibrations