Geometry & MOs

Info

ID:

188930

PubChem CID:

77787024

Reduced:

N3O7H31C32 (1)

Stoich.:

A3B7C31D32 (1)

Weight, g/mol:

688.227946

ΔHf, kcal/mol:

-117.85

Dipole, Da:

11.14

IP(EA), eV:

 -8.89(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-[[bis(2-hydroxyethyl)amino]methyl]benzoate

Drug info:

PubChemData

Smile

CCC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)NC(=CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C

DOS

IR

Vibrations