Geometry & MOs

Info

ID:

181563

PubChem CID:

76761043

Reduced:

O2N7C35H43 (1)

Stoich.:

A2B7C35D43 (1)

Weight, g/mol:

548.311104

ΔHf, kcal/mol:

-29.66

Dipole, Da:

5.83

IP(EA), eV:

 -9.18(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1C2CC3CC1CC(C3)(C2)CNC4=NC(=NC=C4C#N)NCC5=CC(=CC=C5)C6=CC=CC(=C6)CN

DOS

IR

Vibrations