Geometry & MOs

Info

ID:	441152
PubChem CID:	135233352
Reduced:	OPN6C26H38 (1)
Stoich.:	ABC6D26E38 (1)
Weight, g/mol:	329.235479
ΔH_f, kcal/mol:	0.46
Dipole, Da:	15.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848771
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC1(CCC(CC1NC(=O)C2=CN3C=CC=CC3=N2)C4=NC(=C(C=C4)NC[P+](C)(C)C)NC)C

DOS

IR

Vibrations