Geometry & MOs

Info

ID:

435763

PubChem CID:

135192361

Reduced:

BrClON5C13H13 (1)

Stoich.:

ABCD5E13F13 (1)

Weight, g/mol:

653.224133

ΔHf, kcal/mol:

40.86

Dipole, Da:

9.02

IP(EA), eV:

 -8.97(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[6-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-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

C1=CC(=C(C=C1Cl)C2=CC(=O)N=CN2)N(/C=C(/CBr)\N)N

DOS

IR

Vibrations