Geometry & MOs

Info

ID:	404368
PubChem CID:	135066036
Reduced:	NO2C7H16 (1)
Stoich.:	AB2C7D16 (1)
Weight, g/mol:	262.120509
ΔH_f, kcal/mol:	-97.61
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755903
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate

Drug info:

PubChemData

Smile

CC(C)C(CC(=O)OC)[NH3+]

DOS

IR

Vibrations