Geometry & MOs

Info

ID:

435752

PubChem CID:

135192339

Reduced:

FCl2O3N9H28C30 (1)

Stoich.:

AB2C3D9E28F30 (1)

Weight, g/mol:

461.223846

ΔHf, kcal/mol:

-13.38

Dipole, Da:

5.74

IP(EA), eV:

 -9.36(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[3-(difluoromethyl)-17-methanimidoyl-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-13-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CCO)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N6C=C(N=N6)Cl

DOS

IR

Vibrations