Geometry & MOs

Info

ID:

190390

PubChem CID:

77995720

Reduced:

P2S2N9O24C58H87 (1)

Stoich.:

A2B2C9D24E58F87 (1)

Weight, g/mol:

294.131446

ΔHf, kcal/mol:

-1157.65

Dipole, Da:

6.88

IP(EA), eV:

 -8.73(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-(ethylsulfanylmethyl)triazol-1-yl]phenyl]-3-fluoropropan-2-amine

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)OCC6=CC=C(C=C6)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCCCCN7C(=O)CC(C7=O)SCCCSCC(P(=O)(O)O)P(=O)(O)O)O.N.N.N.N

DOS

IR

Vibrations