Geometry & MOs

Info

ID:

179863

PubChem CID:

76546468

Reduced:

KN4O4C34H34 (1)

Stoich.:

AB4C4D34E34 (1)

Weight, g/mol:

530.108788

ΔHf, kcal/mol:

-32.47

Dipole, Da:

6.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750000

Charge, e:

 0

Chem-info

IUPAC name:

2,6-dichloro-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)N(C(=N1)C)C2=CC3=C(C=C2)OC(C=C3)(C)C)CC4=CC=C(C=C4)C5=CC=CC=C5C6NC(=O)ON6.[K+]

DOS

IR

Vibrations