Geometry & MOs

Info

ID:

177140

PubChem CID:

76140856

Reduced:

N12S13O14C131H206 (1)

Stoich.:

A12B13C14D131E206 (1)

Weight, g/mol:

609.200568

ΔHf, kcal/mol:

-608.62

Dipole, Da:

4.92

IP(EA), eV:

 -8.21(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[benzyl-(2-nitrophenyl)sulfanylamino]-2-[3-(diaminomethylideneamino)propyl]-2-nitramido-3-oxo-5-phenylpentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N1C(C(SC1=S)(C)C)C.CCCCCCCCCCCCCC(=O)NC1=CC2=C(C=C1)N(C(=S)S2)C(=O)C.CCCCCCCCCCCCOCCCNC(=O)C1CSC(=S)N1C(=O)C.CCCCCCCCCCCC(=O)N1C2=C(C=CC=C2SC1=S)C.CC1CC(=O)N(C(=O)N1C)C.CC1C(SC(=S)N1C(=O)C)(C)C.CC1=CC(=O)CCC1.CC1=CC(=O)CC1.CC(=O)CCN1C(=NC)C2=CC=CC=C2S1.CC(=O)N1CCSC1=S

DOS

IR

Vibrations