Geometry & MOs

Info

ID:

433247

PubChem CID:

135173384

Reduced:

N7O7C31H45 (1)

Stoich.:

A7B7C31D45 (1)

Weight, g/mol:

390.191657

ΔHf, kcal/mol:

-273.53

Dipole, Da:

7.96

IP(EA), eV:

 -9.61(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8aR)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCCCCC1C(=O)NCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)N)CC#C)CC2=CC=CC=C2

DOS

IR

Vibrations