Geometry & MOs

Info

ID:	142749
PubChem CID:	53084995
Reduced:	SO5N6C20H22 (1)
Stoich.:	AB5C6D20E22 (1)
Weight, g/mol:	472.152889
ΔH_f, kcal/mol:	-87.19
Dipole, Da:	6.44
IP(EA), eV:	-8.74(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzoate

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)N(N=N3)CCNC(=O)NC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations