Geometry & MOs

Info

ID:

416055

PubChem CID:

135089060

Reduced:

SN2O2H18C19 (1)

Stoich.:

AB2C2D18E19 (1)

Weight, g/mol:

646.27828

ΔHf, kcal/mol:

-5.72

Dipole, Da:

6.76

IP(EA), eV:

 -9.19(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(17S)-17-benzyl-22-chloro-11-(3-methyl-1-propylpyrazole-4-carbonyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C(=O)C3=CC=CC=C3C#N)C4=C1C=CS4

DOS

IR

Vibrations