Geometry & MOs

Info

ID:

435830

PubChem CID:

135192527

Reduced:

ClO2N9C31H36 (1)

Stoich.:

AB2C9D31E36 (1)

Weight, g/mol:

621.237892

ΔHf, kcal/mol:

61.04

Dipole, Da:

2.41

IP(EA), eV:

 -8.49(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[6-[amino-[(E)-2-amino-2-ethoxyethenyl]amino]-3-chloro-2-fluorophenyl]-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

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)N(/C=C(/C5CC5)\N)N

DOS

IR

Vibrations