Geometry & MOs

Info

ID:

435778

PubChem CID:

135192383

Reduced:

Cl2O5N9C28H29 (1)

Stoich.:

A2B5C9D28E29 (1)

Weight, g/mol:

619.202255

ΔHf, kcal/mol:

-82.87

Dipole, Da:

1.4

IP(EA), eV:

 -8.55(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-2-amino-3-[N-amino-4-chloro-2-[1-[3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]anilino]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C(O)(O)O)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations