Geometry & MOs

Info

ID:

173371

PubChem CID:

75629657

Reduced:

CoP2N21O21C68H95 (1)

Stoich.:

AB2C21D21E68F95 (1)

Weight, g/mol:

539.158088

ΔHf, kcal/mol:

-834.11

Dipole, Da:

45.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.180061

Charge, e:

 0

Chem-info

IUPAC name:

[3-chloro-4-(trifluoromethoxy)phenyl]methyl 4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)([O-])OP(=O)([O-])OCC6C(C(C(O6)N7C=NC8C7=NC(=NC8=O)N)O)O.[CH2-]C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co+3]

DOS

IR

Vibrations