Geometry & MOs

Info

ID:

448126

PubChem CID:

135288653

Reduced:

SCl2O2N8H16C23 (1)

Stoich.:

AB2C2D8E16F23 (1)

Weight, g/mol:

571.103876

ΔHf, kcal/mol:

109.82

Dipole, Da:

6.04

IP(EA), eV:

 -9.93(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=O)NC2=CN=NS2)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)N5C=C(N=N5)Cl

DOS

IR

Vibrations