Geometry & MOs

Info

ID:

431664

PubChem CID:

135171760

Reduced:

PO7N8C31H35 (1)

Stoich.:

AB7C8D31E35 (1)

Weight, g/mol:

512.243282

ΔHf, kcal/mol:

-188.07

Dipole, Da:

8.21

IP(EA), eV:

 -8.85(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate

Drug info:

PubChemData

Smile

CCOP(=O)(COC1=C(C=C2C(=C1)N(C=C2C(=O)C)N3CCN4CC[C@H](N4C3=O)C(=O)NC5=CC=CC=N5)C6=CN=CN=C6)OCC

DOS

IR

Vibrations