Geometry & MOs

Info

ID:	62017
PubChem CID:	26717019
Reduced:	ClN2O4C27H29 (1)
Stoich.:	AB2C4D27E29 (1)
Weight, g/mol:	344.163711
ΔH_f, kcal/mol:	-159.12
Dipole, Da:	6.03
IP(EA), eV:	-8.87(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzotriazole-5-carboxamide

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)C(=O)NCCC(=O)OC4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

DOS

IR

Vibrations