Geometry & MOs

Info

ID:	162732
PubChem CID:	57551994
Reduced:	ClSO4N5C27H34 (1)
Stoich.:	ABC4D5E27F34 (1)
Weight, g/mol:	645.095997
ΔH_f, kcal/mol:	-120.39
Dipole, Da:	5.11
IP(EA), eV:	-8.62(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-1-N-[4-methyl-2-[[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyrimidin-5-yl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

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

CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1C(=O)CO2)Cl)NC(=O)C3=CC=C(C=C3)C4=CSC(=N4)N5CCN(CC5)C

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

CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1C(=O)CO2)Cl)NC(=O)C3=CC=C(C=C3)C4=CSC(=N4)N5CCN(CC5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):