Geometry & MOs

Info

ID:	298694
PubChem CID:	117654015
Reduced:	ON2C9H9 (2)
Stoich.:	AB2C9D9 (2)
Weight, g/mol:	458.249081
ΔH_f, kcal/mol:	5.84
Dipole, Da:	5.16
IP(EA), eV:	-8.93(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (E)-3-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C=C(C3=NC(=CN=C32)CNC(=O)O)CC=C

DOS

IR

Vibrations