Geometry & MOs

Info

ID:

397411

PubChem CID:

135030183

Reduced:

ClO2N4C26H35 (1)

Stoich.:

AB2C4D26E35 (1)

Weight, g/mol:

488.255419

ΔHf, kcal/mol:

-41.02

Dipole, Da:

6.08

IP(EA), eV:

 -9.48(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(E)-5-[(1'S,4'aS,8'aS)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]-3-methylpent-3-enyl]-N-(4-amino-6-chloropyrimidin-5-yl)formamide

Drug info:

PubChemData

Smile

C/C(=C\C[C@@]1([C@H]2CCCC3([C@@]2(CCC1=C)C)OCCO3)C)/CCN4C=NC5=C4C(=NC=N5)Cl

DOS

IR

Vibrations