Geometry & MOs

Info

ID:	80891
PubChem CID:	49846799
Reduced:	N2O2F3C18H19 (1)
Stoich.:	A2B2C3D18E19 (1)
Weight, g/mol:	656.3547
ΔH_f, kcal/mol:	-201.36
Dipole, Da:	1.33
IP(EA), eV:	-9.46(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[1-[2-[5-[[5-[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridin-2-yl]-methylamino]-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

CCC1=CC=C(C=C1)C(=O)N[C@H](C)C2=NC=C(C=C2)OCC(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

CCC1=CC=C(C=C1)C(=O)N[C@H](C)C2=NC=C(C=C2)OCC(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):