Geometry & MOs

Info

ID:	169766
PubChem CID:	75144781
Reduced:	P2N9O27C97H161 (1)
Stoich.:	A2B9C27D97E161 (1)
Weight, g/mol:	246.16198
ΔH_f, kcal/mol:	-1468.05
Dipole, Da:	7.3
IP(EA), eV:	-8.66(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,7-dimethylocta-2,6-dienyl)benzene-1,2-diol

Drug info:

Smile

CC(C(=O)NCCCCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C)N

DOS

IR

Vibrations