Geometry & MOs

Info

ID:

435761

PubChem CID:

135192357

Reduced:

ClO2F5N8C30H30 (1)

Stoich.:

AB2C5D8E30F30 (1)

Weight, g/mol:

589.231664

ΔHf, kcal/mol:

-211.35

Dipole, Da:

3.7

IP(EA), eV:

 -8.7(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1C(CCC(C2=CC(=CC(=C2)F)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)N(/C=C(/C(F)(F)F)\N)N)F

DOS

IR

Vibrations