Geometry & MOs

Info

ID:

435822

PubChem CID:

135192504

Reduced:

ClO4N10C28H29 (1)

Stoich.:

AB4C10D28E29 (1)

Weight, g/mol:

646.219463

ΔHf, kcal/mol:

-3.66

Dipole, Da:

5.71

IP(EA), eV:

 -9.18(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,3E)-10-[4-[2-[amino-[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(aminomethylidene)-2-(difluoromethylimino)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CC(=O)O)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=N\N)N

DOS

IR

Vibrations