Geometry & MOs

Info

ID:	382832
PubChem CID:	134974207
Reduced:	O2N3C17H30 (1)
Stoich.:	A2B3C17D30 (1)
Weight, g/mol:	372.118458
ΔH_f, kcal/mol:	-94.91
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779849
Charge, e:	0

Chem-info

IUPAC name:

methyl (5S)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate

Drug info:

PubChemData

Smile

CCCCN1C=C[N+](=C1)C[C@@H]2CCCN2C(=O)OC(C)(C)C

DOS

IR

Vibrations