Geometry & MOs

Info

ID:

444982

PubChem CID:

135264152

Reduced:

O3N5C42H53 (1)

Stoich.:

A3B5C42D53 (1)

Weight, g/mol:

634.31552

ΔHf, kcal/mol:

-76.1

Dipole, Da:

6.58

IP(EA), eV:

 -8.75(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(2S)-3-[4-[5-[4-[(E)-hex-4-enoxy]phenyl]pyrimidin-2-yl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=C(C=C3)C[C@@H](C(=O)NCC4CCNC4)NC(=O)C5=CC=C(C=C5)C(C)(C)C

DOS

IR

Vibrations