Geometry & MOs

Info

ID:

49594

PubChem CID:

11533329

Reduced:

N5O5C26H33 (1)

Stoich.:

A5B5C26D33 (1)

Weight, g/mol:

495.194026

ΔHf, kcal/mol:

-164.67

Dipole, Da:

6.06

IP(EA), eV:

 -9.54(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]propanoate

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)NC1=CC2=C(C=C1)C(=C(C(=O)O2)CC(=O)O)C)N3C=C(N=N3)C4(CCCCC4)N

DOS

IR

Vibrations