Geometry & MOs

Info

ID:

181797

PubChem CID:

76793499

Reduced:

N2P2O14C24H37 (1)

Stoich.:

A2B2C14D24E37 (1)

Weight, g/mol:

584.274718

ΔHf, kcal/mol:

-658.55

Dipole, Da:

11.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759920

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[18-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1CO)CO)CN(CP(=O)(O)O)C(CO)C(CO)[N+](=CC2=C(C=C(C=C2O)CO)CO)CP(=O)(O)O)O

DOS

IR

Vibrations