Geometry & MOs

Info

ID:	225689
PubChem CID:	87225362
Reduced:	ClSN7O8C26H26 (1)
Stoich.:	ABC7D8E26F26 (1)
Weight, g/mol:	595.148532
ΔH_f, kcal/mol:	-286.77
Dipole, Da:	7.0
IP(EA), eV:	-8.86(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-amino-2-[[2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]acetyl]amino]-4-oxobutanoic acid

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

C1=CC2=C(C=C1C(=N)N)N/C(=C/3\C=C(C=C(C3=O)C4=C(C=CC(=C4)S(=O)(=O)N)O)CC(=O)N[C@@H](CC(=O)N)C(=O)O)/N2.Cl

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

C1=CC2=C(C=C1C(=N)N)N/C(=C/3\C=C(C=C(C3=O)C4=C(C=CC(=C4)S(=O)(=O)N)O)CC(=O)N[C@@H](CC(=O)N)C(=O)O)/N2.Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):