Geometry & MOs

Info

ID:	441317
PubChem CID:	135234105
Reduced:	O2S2N9C33H43 (1)
Stoich.:	A2B2C9D33E43 (1)
Weight, g/mol:	221.141579
ΔH_f, kcal/mol:	87.0
Dipole, Da:	4.8
IP(EA), eV:	-8.11(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methyl-7-propan-2-yl-2H-azepin-5-yl) propanoate

Drug info:

PubChemData

Smile

C1CCN(C1)C2=CC=CC(=C2)CC(=O)NCS3=NNN3[C@H]4CCCC(C4)C5=NN=C(S5)NC(=O)CC6=CC(=CC=C6)N7CCCC7

DOS

IR

Vibrations