Geometry & MOs

Info

ID:	60856
PubChem CID:	26702690
Reduced:	O3N4H20C27 (1)
Stoich.:	A3B4C20D27 (1)
Weight, g/mol:	412.189926
ΔH_f, kcal/mol:	49.67
Dipole, Da:	4.21
IP(EA), eV:	-8.38(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(benzotriazol-1-ylmethyl)phenyl]-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)C4=CC=C(C=C4)CN5C6=CC=CC=C6N=N5

DOS

IR

Vibrations