Geometry & MOs

Info

ID:	189980
PubChem CID:	77936085
Reduced:	N3O5H13C15 (1)
Stoich.:	A3B5C13D15 (1)
Weight, g/mol:	893.413932
ΔH_f, kcal/mol:	-99.62
Dipole, Da:	12.69
IP(EA), eV:	-9.42(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2,7-bis[2-(methylamino)propanoylamino]-8-(4-methylsulfonyl-6-propanoyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-8-oxooctanoyl]-4-methylsulfonyl-N-phenyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-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

C1COC(=C1)C2=CC(=O)C(=C3C2N=CC=N3)C(=O)NCC(=O)O

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

C1COC(=C1)C2=CC(=O)C(=C3C2N=CC=N3)C(=O)NCC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):