Geometry & MOs

Info

ID:

318722

PubChem CID:

126652881

Reduced:

ClN3O3C32H36 (1)

Stoich.:

AB3C3D32E36 (1)

Weight, g/mol:

511.258134

ΔHf, kcal/mol:

-60.43

Dipole, Da:

7.41

IP(EA), eV:

 -8.34(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CN1CCC(CC1)C(=O)N(CC2=C(C=C(C=C2)C3=CC=C(C=C3)N(C)C)Cl)C4=CC=CC(=C4)/C=C/C(=O)OC

DOS

IR

Vibrations