Geometry & MOs

Info

ID:

127400

PubChem CID:

51000790

Reduced:

SO3N4C16H18 (2)

Stoich.:

AB3C4D16E18 (2)

Weight, g/mol:

708.251223

ΔHf, kcal/mol:

-139.2

Dipole, Da:

12.25

IP(EA), eV:

 -8.78(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COC2=C1C=C(C=C2S(=O)(=O)NC3=C(SC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C4=CC=CC(=C4)CNCC5=CN=C(C=C5)N

DOS

IR

Vibrations