Geometry & MOs

Info

ID:	306034
PubChem CID:	125000782
Reduced:	ON2C13H15 (2)
Stoich.:	AB2C13D15 (2)
Weight, g/mol:	430.236876
ΔH_f, kcal/mol:	-23.95
Dipole, Da:	3.41
IP(EA), eV:	-9.01(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-1-(1H-imidazole-5-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CCCN1CCN(C[C@H](C1=O)CC2=CC=C(C=C2)C3=CC=CC(=C3)C)C(=O)C4=CN=CN4

DOS

IR

Vibrations