Geometry & MOs

Info

ID:

440874

PubChem CID:

135231956

Reduced:

O4N10C33H50 (1)

Stoich.:

A4B10C33D50 (1)

Weight, g/mol:

411.117211

ΔHf, kcal/mol:

-100.65

Dipole, Da:

3.69

IP(EA), eV:

 -8.63(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-2-amino-6-[(3E)-3-chloro-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NCCCNCCCC2=NC(=NO2)CNC3=NC4=CC=CC=C4C(=N3)NC5CCN(CC5)C(=O)CC[C@@H](C(=O)O)N

DOS

IR

Vibrations