Geometry & MOs

Info

ID:	306189
PubChem CID:	125002372
Reduced:	ON5C16H23 (1)
Stoich.:	AB5C16D23 (1)
Weight, g/mol:	313.120861
ΔH_f, kcal/mol:	6.05
Dipole, Da:	1.64
IP(EA), eV:	-8.58(0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-N-methyl-1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CCN1C=C(C=N1)C(=O)N2CCC[C@H](C2)C3=NC(=CN3C)C

DOS

IR

Vibrations