Geometry & MOs

Info

ID:	433020
PubChem CID:	135173157
Reduced:	FO2N9C34H36 (1)
Stoich.:	AB2C9D34E36 (1)
Weight, g/mol:	225.08235
ΔH_f, kcal/mol:	58.07
Dipole, Da:	7.88
IP(EA), eV:	-8.88(-2.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(2-hydroxypropyl) 2-(2-aminophenyl)ethanethioate

Drug info:

PubChemData

Smile

CC(C)CC(NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C\4/N=C5C=NC=C(C5=N4)C6=CC(=CC(=C6)F)OCCN7CCCC7)/NN3)O

DOS

IR

Vibrations