Geometry & MOs

Info

ID:

184976

PubChem CID:

77236600

Reduced:

FN2O3C28H31 (1)

Stoich.:

AB2C3D28E31 (1)

Weight, g/mol:

593.3409

ΔHf, kcal/mol:

-140.57

Dipole, Da:

6.15

IP(EA), eV:

 -9.33(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylamino]-4-[[4-[2-[1-(3-fluoropropyl)piperidin-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=NC=CC(=C1)C2=CC=C(C=C2)CCN3CCC(OC3=O)(CC(C)(C)O)C4=CC=C(C=C4)F

DOS

IR

Vibrations