Geometry & MOs

Info

ID:	31490
PubChem CID:	855783
Reduced:	N2O2C21H28 (1)
Stoich.:	A2B2C21D28 (1)
Weight, g/mol:	329.131031
ΔH_f, kcal/mol:	-101.28
Dipole, Da:	6.58
IP(EA), eV:	-8.99(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzotriazol-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)propanamide

Drug info:

PubChemData

Smile

CCC(=O)N(CC1=CC2=C(C(=C(C=C2)C)C)NC1=O)C3CCCCC3

DOS

IR

Vibrations