Geometry & MOs

Info

ID:	192218
PubChem CID:	78247116
Reduced:	O2N5F7H20C25 (1)
Stoich.:	A2B5C7D20E25 (1)
Weight, g/mol:	555.150522
ΔH_f, kcal/mol:	-366.9
Dipole, Da:	3.21
IP(EA), eV:	-8.32(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5,5-bis(trifluoromethyl)-6,8a-dihydro-4aH-pyrimido[4,5-d]pyrimidine-2,4-dione

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

CC1=C(C2=CC=CC=C2N1)CCN3C4C(C(=O)NC3=O)C(NC(=N4)C5=CC=C(C=C5)F)(C(F)(F)F)C(F)(F)F

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

CC1=C(C2=CC=CC=C2N1)CCN3C4C(C(=O)NC3=O)C(NC(=N4)C5=CC=C(C=C5)F)(C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):