Geometry & MOs

Info

ID:	312231
PubChem CID:	126603699
Reduced:	SO3N8C32H36 (1)
Stoich.:	AB3C8D32E36 (1)
Weight, g/mol:	708.399703
ΔH_f, kcal/mol:	24.17
Dipole, Da:	4.61
IP(EA), eV:	-8.71(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[[(2R)-1-[(E)-2-cyano-10,10-dimethylundec-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

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=C(/C#N)\C(=O)N1CCC[C@@H]1CN2C3=CC=CC=C3N=C2NC(=O)C4=CC=C(S4)C5=CNN=C5)N6CCOCC6

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=C(/C#N)\C(=O)N1CCC[C@@H]1CN2C3=CC=CC=C3N=C2NC(=O)C4=CC=C(S4)C5=CNN=C5)N6CCOCC6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):