Geometry & MOs

Info

ID:

416474

PubChem CID:

135089489

Reduced:

S2O6N9C37H51 (1)

Stoich.:

A2B6C9D37E51 (1)

Weight, g/mol:

334.200491

ΔHf, kcal/mol:

-177.14

Dipole, Da:

10.57

IP(EA), eV:

 -8.47(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,5S)-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=C(N(N=C3)C)C)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations