Geometry & MOs

Info

ID:	52773
PubChem CID:	12015931
Reduced:	NOC22H37 (1)
Stoich.:	ABC22D37 (1)
Weight, g/mol:	253.131408
ΔH_f, kcal/mol:	-98.15
Dipole, Da:	3.87
IP(EA), eV:	-8.86(0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (Z)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-en-4-ynoate

Drug info:

PubChemData

Smile

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC)C)C

DOS

IR

Vibrations