Geometry & MOs

Info

ID:	161133
PubChem CID:	57390849
Reduced:	ClN5O13C42H48 (2)
Stoich.:	AB5C13D42E48 (2)
Weight, g/mol:	292.203845
ΔH_f, kcal/mol:	-617.02
Dipole, Da:	22.6
IP(EA), eV:	-7.62(-2.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-hydroxy-1-(4-methoxyphenyl)undecan-2-one

Drug info:

Smile

C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@@H]([C@@H](O1)C)O)(C)NCC1=CC=CC2=CC=CC=C21)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O

DOS

IR

Vibrations