Geometry & MOs

Info

ID:

419745

PubChem CID:

135108932

Reduced:

O2N3C18H27 (1)

Stoich.:

A2B3C18D27 (1)

Weight, g/mol:

505.280138

ΔHf, kcal/mol:

-88.91

Dipole, Da:

4.81

IP(EA), eV:

 -8.55(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,8S)-6-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1C)N2CCC[C@@]3(C2)CCC[C@H]3OC)C(=O)N

DOS

IR

Vibrations