Geometry & MOs

Info

ID:

424695

PubChem CID:

135123640

Reduced:

SO5N6C35H42 (1)

Stoich.:

AB5C6D35E42 (1)

Weight, g/mol:

593.313268

ΔHf, kcal/mol:

-51.78

Dipole, Da:

5.44

IP(EA), eV:

 -8.41(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 3-[4-chloro-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate

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=CC=NO6)C

DOS

IR

Vibrations