Geometry & MOs

Info

ID:

148845

PubChem CID:

53788514

Reduced:

N3O3C11H18 (1)

Stoich.:

A3B3C11D18 (1)

Weight, g/mol:

695.306095

ΔHf, kcal/mol:

-93.87

Dipole, Da:

2.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.820386

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-(2-methoxyethyl)amino]-2-(4,6-dimethoxynaphthalen-2-yl)sulfonylacetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC[C@H]1C(=C[N+]#N)O

DOS

IR

Vibrations