Geometry & MOs

Info

ID:

232616

PubChem CID:

87576524

Reduced:

FCl2S2N11O14C85H91 (1)

Stoich.:

AB2C2D11E14F85G91 (1)

Weight, g/mol:

347.093977

ΔHf, kcal/mol:

-464.58

Dipole, Da:

21.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.965562

Charge, e:

 0

Chem-info

IUPAC name:

2-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid

Drug info:

PubChemData

Smile

CCN(CC)CCNC(=O)CCC1=C(NC(=C1C(=O)C)C)C=C2C3=C(C=CC(=C3)F)NC2=O.CCN(CC)CCNC(=O)CCC1=C(NC(=C1C(=O)C)C)/C=C\2/C3=C(C=CC(=C3)S(=O)(=O)CC4=C(C=CC=C4Cl)Cl)NC2=O.C1CC2=C(C(=O)C1)C(=C(N2)/C=C\3/C4=C(C=CC(=C4)S(=O)(=O)N5CCC6=CC=CC=C65)NC3=O)CCC(=O)[O-]

DOS

IR

Vibrations