Geometry & MOs

Info

ID:	170934
PubChem CID:	75303630
Reduced:	SO2N3F6H15C20 (1)
Stoich.:	AB2C3D6E15F20 (1)
Weight, g/mol:	774.366488
ΔH_f, kcal/mol:	-310.42
Dipole, Da:	2.92
IP(EA), eV:	-9.54(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[1-[4,4-difluoro-2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

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(C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)C2=CSC(=N2)C3=CC=C(C=C3)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

CC(C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)C2=CSC(=N2)C3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):