Geometry & MOs

Info

ID:	322422
PubChem CID:	126670102
Reduced:	N2O3C29H30 (1)
Stoich.:	A2B3C29D30 (1)
Weight, g/mol:	641.314809
ΔH_f, kcal/mol:	-45.68
Dipole, Da:	4.36
IP(EA), eV:	-8.94(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[N'-[(3S)-7-[2-[(2S)-3,4-dihydro-2H-pyrrol-2-yl]-1H-imidazol-5-yl]-3-methyl-3-(1-phenylsulfanylethenyl)hepta-4,6-diyn-2-yl]carbamimidoyl]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(C)(C)OC(=O)N1C[C@@]2(C[C@H]1CO2)C3=CC=C(C=C3)N=C(C4=CC=CC=C4)C5=CC=CC=C5

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)OC(=O)N1C[C@@]2(C[C@H]1CO2)C3=CC=C(C=C3)N=C(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):