Geometry & MOs

Info

ID:	449007
PubChem CID:	135295144
Reduced:	NOC15H21 (2)
Stoich.:	ABC15D21 (2)
Weight, g/mol:	447.252192
ΔH_f, kcal/mol:	-72.28
Dipole, Da:	1.79
IP(EA), eV:	-8.88(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-amino-3-[1-(cyclohexylmethyl)-3-[3-(hydroperoxymethyl)-4-methylphenyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one

Drug info:

PubChemData

Smile

CCC(C)C(C/C=C(\C=C)/C1=CC(CCC2=C1N=CC(=C2)/C(=C(\C)/N)/C(=O)C)C)C(=O)C(C)C

DOS

IR

Vibrations