Geometry & MOs

Info

ID:

435824

PubChem CID:

135192507

Reduced:

ClON3H15C16 (2)

Stoich.:

ABC3D15E16 (2)

Weight, g/mol:

641.196501

ΔHf, kcal/mol:

19.65

Dipole, Da:

8.74

IP(EA), eV:

 -8.89(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations