Geometry & MOs

Info

ID:

132554

PubChem CID:

51378306

Reduced:

SN2O6H15C21 (1)

Stoich.:

AB2C6D15E21 (1)

Weight, g/mol:

418.204314

ΔHf, kcal/mol:

-104.96

Dipole, Da:

4.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.213763

Charge, e:

 1

Chem-info

IUPAC name:

diethyl-[4-[5-[(2-fluorobenzoyl)amino]-6-methylbenzotriazol-2-yl]phenyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)[N-]S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)C(=O)OC4=CC=CC=C4

DOS

IR

Vibrations