Geometry & MOs

Info

ID:	305912
PubChem CID:	124974073
Reduced:	SN5C13H17 (1)
Stoich.:	AB5C13D17 (1)
Weight, g/mol:	449.267842
ΔH_f, kcal/mol:	53.22
Dipole, Da:	3.83
IP(EA), eV:	-8.94(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)[C@H]2CCNC2)NC3=NC(=CS3)C

DOS

IR

Vibrations