Geometry & MOs

Info

ID:	424736
PubChem CID:	135123743
Reduced:	SN3O3C33H33 (1)
Stoich.:	AB3C3D33E33 (1)
Weight, g/mol:	381.205242
ΔH_f, kcal/mol:	-4.62
Dipole, Da:	2.24
IP(EA), eV:	-8.51(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3OC4CCSCC4)C5=CC=NN5C6=CC=CC=C6)C7(C2=O)CCC7

DOS

IR

Vibrations