Geometry & MOs

Info

ID:	83629
PubChem CID:	49859325
Reduced:	ON2C12H15 (2)
Stoich.:	AB2C12D15 (2)
Weight, g/mol:	276.136159
ΔH_f, kcal/mol:	-28.3
Dipole, Da:	4.2
IP(EA), eV:	-8.9(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(3S,4S)-3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene]propanoate

Drug info:

PubChemData

Smile

CCN1C(=C(C(N=C1NCCC2=CN=CC=C2)CCC3=CC=CC=C3)C(=O)OC)C

DOS

IR

Vibrations