Geometry & MOs

Info

ID:	412497
PubChem CID:	135085392
Reduced:	NPO7C8H13 (2)
Stoich.:	ABC7D8E13 (2)
Weight, g/mol:	200.120115
ΔH_f, kcal/mol:	-759.7
Dipole, Da:	7.44
IP(EA), eV:	-9.33(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-3-methoxy-4-methylhex-4-en-1-ynyl]benzene

Drug info:

PubChemData

Smile

CC1[C@H]([C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O

DOS

IR

Vibrations