Geometry & MOs

Info

ID:

424700

PubChem CID:

135123660

Reduced:

SO5N8C40H50 (1)

Stoich.:

AB5C8D40E50 (1)

Weight, g/mol:

569.280218

ΔHf, kcal/mol:

-80.21

Dipole, Da:

4.55

IP(EA), eV:

 -8.41(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 1-[3-[2-fluoro-3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN=C(N=C6)N7CCOCC7)C

DOS

IR

Vibrations