Geometry & MOs

Info

ID:	179883
PubChem CID:	76549421
Reduced:	O5N7H29C38 (1)
Stoich.:	A5B7C29D38 (1)
Weight, g/mol:	214.156895
ΔH_f, kcal/mol:	21.92
Dipole, Da:	5.44
IP(EA), eV:	-8.86(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(hydroxymethyl)hexyl 2-methylbut-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=NC3=C(O2)C=C(C=C3)NN=C4C5=CC=CC=C5C=C(C4=O)C(=O)NC)N=NCC6=C(C(=CC7=CC=CC=C76)C(=O)N)O

DOS

IR

Vibrations