Geometry & MOs

Info

ID:

233086

PubChem CID:

87692397

Reduced:

O2N3F6C43H63 (1)

Stoich.:

A2B3C6D43E63 (1)

Weight, g/mol:

568.213376

ΔHf, kcal/mol:

-452.86

Dipole, Da:

2.52

IP(EA), eV:

 -8.44(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-N-methyl-6-N-[2-morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-4,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCN1CCC(CC1)C(=O)N2CCC(C(C2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)NCC(F)(F)F)C(F)(F)F

DOS

IR

Vibrations