Geometry & MOs

Info

ID:	297608
PubChem CID:	117623713
Reduced:	N3O3C57H77 (1)
Stoich.:	A3B3C57D77 (1)
Weight, g/mol:	355.04192
ΔH_f, kcal/mol:	-104.4
Dipole, Da:	5.74
IP(EA), eV:	-8.06(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-bromo-2-cyanopentanoate

Drug info:

PubChemData

Smile

CCCCC(CC)CC(=O)N(CC(CC)CCCC)C1=CC(=NC2=C(C=C(C=C2)N(C3=CC=CC=C3)C4=CC(=CC=C4)OCC(CC)CCCC)C(C)CC)C5=CC=CC=C5C1=O

DOS

IR

Vibrations