Geometry & MOs

Info

ID:

125787

PubChem CID:

50938498

Reduced:

SN2O3H11C14 (1)

Stoich.:

AB2C3D11E14 (1)

Weight, g/mol:

706.216379

ΔHf, kcal/mol:

-4.62

Dipole, Da:

4.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.937739

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-N'-(2-aminoethyl)propanediamide;trihydrochloride

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C(=O)NC3=C(C=CS3)C#N)C(=O)[O-]

DOS

IR

Vibrations