Geometry & MOs

Info

ID:

323036

PubChem CID:

126671872

Reduced:

ClFS2O6N8C56H62 (1)

Stoich.:

ABC2D6E8F56G62 (1)

Weight, g/mol:

465.237604

ΔHf, kcal/mol:

-198.55

Dipole, Da:

14.08

IP(EA), eV:

 -9.14(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[[(1S,2S)-2-[[(E,2E)-2-[amino-(methylideneamino)methylidene]-4-(1-methylpyrazol-4-yl)pent-3-enoyl]amino]cyclopentyl]oxymethyl]benzoate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=CN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC(=CC(=C5)CCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)F)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations