Geometry & MOs

Info

ID:

422799

PubChem CID:

135118426

Reduced:

SO6N11C37H49 (1)

Stoich.:

AB6C11D37E49 (1)

Weight, g/mol:

342.216809

ΔHf, kcal/mol:

-151.99

Dipole, Da:

11.27

IP(EA), eV:

 -8.45(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4,6-dimethylpyrimidin-5-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)CCCN5C=NC=N5)C

DOS

IR

Vibrations