Geometry & MOs

Info

ID:

324244

PubChem CID:

126677221

Reduced:

SN3O7C21H37 (1)

Stoich.:

AB3C7D21E37 (1)

Weight, g/mol:

626.257629

ΔHf, kcal/mol:

-303.84

Dipole, Da:

1.84

IP(EA), eV:

 -9.08(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2Z)-2-[6-[[(2Z)-2-[5-(pyrrolidin-3-ylamino)-1,2-dihydroindazol-3-ylidene]indol-6-yl]methyl]-1,2-dihydrothieno[3,2-c]pyrazol-3-ylidene]indol-6-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC(C[C@H](C([C@@H]([C@@H](O[C@@H]1C(CC([C@H](C1O)OC)NCC2=CC=CC=C2)N)OS)N)O)O)O

DOS

IR

Vibrations