Geometry & MOs

Info

ID:	161379
PubChem CID:	57391497
Reduced:	O8N9C43H55 (1)
Stoich.:	A8B9C43D55 (1)
Weight, g/mol:	276.20893
ΔH_f, kcal/mol:	-298.74
Dipole, Da:	11.21
IP(EA), eV:	-9.35(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2)NC(=O)[C@@H]3CC[C@@H]4N3C(=O)OC[C@H]4NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations