Geometry & MOs

Info

ID:	147580
PubChem CID:	53787236
Reduced:	S2N4O5C25H28 (1)
Stoich.:	A2B4C5D25E28 (1)
Weight, g/mol:	208.109944
ΔH_f, kcal/mol:	-119.56
Dipole, Da:	5.18
IP(EA), eV:	-9.42(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(hydroxymethyl)benzoate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C(=O)NC4=NN=C(S4)C5CC5)(C)C)O

DOS

IR

Vibrations