Geometry & MOs

Info

ID:

336615

PubChem CID:

127255622

Reduced:

O2C15H24 (2)

Stoich.:

A2B15C24 (2)

Weight, g/mol:

558.197771

ΔHf, kcal/mol:

-118.73

Dipole, Da:

4.82

IP(EA), eV:

 -9.16(0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;(Z)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C[C@H](C[C@@H]([C@H](C(=C)C)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O

DOS

IR

Vibrations