Geometry & MOs

Info

ID:	446024
PubChem CID:	135271623
Reduced:	SCl3N6O8C33H35 (1)
Stoich.:	AB3C6D8E33F35 (1)
Weight, g/mol:	160.14633
ΔH_f, kcal/mol:	-255.2
Dipole, Da:	5.47
IP(EA), eV:	-8.78(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5-dimethylheptane-1,4-diol

Drug info:

PubChemData

Smile

CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)NCC5=CC=C(C=C5)OCC6=CC=C(C=C6)OC)CSC(=O)NCC(=O)OCC(Cl)(Cl)Cl)C

DOS

IR

Vibrations