Geometry & MOs

Info

ID:	434988
PubChem CID:	135176155
Reduced:	O4N7C37H39 (1)
Stoich.:	A4B7C37D39 (1)
Weight, g/mol:	155.131014
ΔH_f, kcal/mol:	-28.43
Dipole, Da:	9.57
IP(EA), eV:	-8.6(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-6-amino-2,6-dimethylhept-4-en-3-one

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)NC(C6=NC7=C(N6C)CCN(C7)C)O)C

DOS

IR

Vibrations