Geometry & MOs

Info

ID:

336562

PubChem CID:

127255569

Reduced:

O3F6N7H25C26 (1)

Stoich.:

A3B6C7D25E26 (1)

Weight, g/mol:

639.173928

ΔHf, kcal/mol:

-351.28

Dipole, Da:

7.14

IP(EA), eV:

 -8.41(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-N-[3-[[2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C(F)(F)F)C(F)(F)F)OC

DOS

IR

Vibrations