Geometry & MOs

Info

ID:	232973
PubChem CID:	87577844
Reduced:	ClO2N6C22H29 (1)
Stoich.:	AB2C6D22E29 (1)
Weight, g/mol:	485.250141
ΔH_f, kcal/mol:	-41.23
Dipole, Da:	5.36
IP(EA), eV:	-8.7(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-4-(4-methyl-1,4-diazepan-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid

Drug info:

PubChemData

Smile

CCC1=C(C(=NC=C1C)CN2C[C@@H](C3=C2N=C(N=C3Cl)N)CC(=O)N4CC(C4)CO)C

DOS

IR

Vibrations