Geometry & MOs

Info

ID:

161068

PubChem CID:

57390668

Reduced:

ClSN2O12C30H33 (1)

Stoich.:

ABC2D12E30F33 (1)

Weight, g/mol:

458.243024

ΔHf, kcal/mol:

-421.5

Dipole, Da:

5.55

IP(EA), eV:

 -8.8(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[4-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC=C(O2)/C=N/NC(=O)C3=CC=CC=C3S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)Cl

DOS

IR

Vibrations