Geometry & MOs

Info

ID:	37759
PubChem CID:	8024149
Reduced:	ClN2O3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	383.151288
ΔH_f, kcal/mol:	-77.15
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857700
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-piperidin-1-ylphenyl)-1-ethylbenzotriazole-5-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C[NH+](C)[C@H](C)C(=O)NC2=C(C=CC(=C2)Cl)OC

DOS

IR

Vibrations