Geometry & MOs

Info

ID:

132602

PubChem CID:

51384560

Reduced:

SN3O4C26H26 (1)

Stoich.:

AB3C4D26E26 (1)

Weight, g/mol:

517.32642

ΔHf, kcal/mol:

-65.69

Dipole, Da:

4.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.837964

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-7-[2-(3,4-dimethoxycyclohexyl)ethyl]-N-(furan-2-ylmethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradecane-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)CSC2=C([C@H]([C@@H](C(=N2)[O-])C(=O)OC)C3=CC=C(C=C3)C(C)C)C#N

DOS

IR

Vibrations