Geometry & MOs

Info

ID:	394352
PubChem CID:	135022802
Reduced:	O8C25H29 (1)
Stoich.:	A8B25C29 (1)
Weight, g/mol:	308.127326
ΔH_f, kcal/mol:	-269.96
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762672
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1-benzyltriazol-4-yl)methyl]-2-isocyanopent-4-ynoate

Drug info:

PubChemData

Smile

CC(C)(OC)OC1C([C@H]2C(COC(O2)C3=CC=CC=C3)O[C]1OC)OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations