Geometry & MOs

Info

ID:	449931
PubChem CID:	135302656
Reduced:	P3N10O16C42H61 (1)
Stoich.:	A3B10C16D42E61 (1)
Weight, g/mol:	291.186815
ΔH_f, kcal/mol:	-768.55
Dipole, Da:	6.84
IP(EA), eV:	-9.08(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-N-[2-[2-(3-sulfanylbutoxy)ethoxy]ethyl]pentanamide

Drug info:

PubChemData

Smile

COCCOCCNC(=O)CCCCC(=O)N1CC2=CC=CC=C2C3C(C4=CC=CC=C41)N(NN3)CCCCCCNC5=C6C(=NC=N5)N(C=N6)C7C(CC(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

DOS

IR

Vibrations