Geometry & MOs

Info

ID:

127401

PubChem CID:

51000791

Reduced:

S2O6N8C33H40 (1)

Stoich.:

A2B6C8D33E40 (1)

Weight, g/mol:

680.219923

ΔHf, kcal/mol:

-143.63

Dipole, Da:

10.49

IP(EA), eV:

 -9.03(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CCCNCC2=CC(=CC=C2)C3=CC4=C(C(=C3)S(=O)(=O)NC5=C(SC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)OCC4

DOS

IR

Vibrations