Geometry & MOs

Info

ID:

298393

PubChem CID:

117649078

Reduced:

NOH12C21 (2)

Stoich.:

ABC12D21 (2)

Weight, g/mol:

467.264488

ΔHf, kcal/mol:

141.82

Dipole, Da:

3.35

IP(EA), eV:

 -7.94(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[4-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-carbamoylpyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)N4C5=CC=CC=C5C6=C4C7=C(C=C6)C8=CC=CC=C8O7)C9=C2C=C1C2=CC=CC=C2OC1=C9

DOS

IR

Vibrations