Geometry & MOs

Info

ID:

447026

PubChem CID:

135279632

Reduced:

ON7C28H39 (1)

Stoich.:

AB7C28D39 (1)

Weight, g/mol:

611.202335

ΔHf, kcal/mol:

37.18

Dipole, Da:

2.22

IP(EA), eV:

 -8.56(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2CCN(CC2)C3COC3)NC4=CC(=NC(=N4)C)N5CCN6CCCC6C5)C=N

DOS

IR

Vibrations