Geometry & MOs

Info

ID:	435746
PubChem CID:	135192307
Reduced:	FCl2O2N9H26C27 (1)
Stoich.:	AB2C2D9E26F27 (1)
Weight, g/mol:	629.228612
ΔH_f, kcal/mol:	7.05
Dipole, Da:	2.33
IP(EA), eV:	-8.81(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]phenyl]-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

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):